<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:05:04 UTC</creation_date>
  <update_date>2026-08-22 12:13:35 UTC</update_date>
  <accession/>
  <common_name>Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester</common_name>
  <class>SmallMolecule</class>
  <description>Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 692.64 g/mol, Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester is a heavy molecule. It has the chemical formula C39H34O8P2.

Industrially, this compound is utilized as a flame retardant and as processing aids not otherwise specified. It has been identified in five recorded sources, including indoor air, drinking water, and food contact materials. Additionally, it is found in electrical and electronic equipment, specifically in antennas, communication cables, or conductors. Recorded routes of human exposure include oral ingestion, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Bisphenol A bis(diphenyl phosphate)</synonym>
  </synonyms>
  <chemical_formula>C39H34O8P2</chemical_formula>
  <average_molecular_weight>692.641</average_molecular_weight>
  <monisotopic_moleculate_weight>692.172892051</monisotopic_moleculate_weight>
  <iupac_name>4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate</iupac_name>
  <traditional_iupac>4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate</traditional_iupac>
  <cas_registry_number>5945-33-5</cas_registry_number>
  <smiles>CC(C)(C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1</smiles>
  <inchi>InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3</inchi>
  <inchikey>BQPNUOYXSVUVMY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Diphenylmethanes</sub_class>
    <direct_parent>Diphenylmethanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl phosphotriesters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl phosphate</substituent>
      <substituent>Aryl phosphotriester</substituent>
      <substituent>Diphenylmethane</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic phosphoric acid derivative</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Phosphoric acid ester</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>10.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>7.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.96</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.64e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>10.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-9.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>692.641</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>692.172892051</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C39H34O8P2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BQPNUOYXSVUVMY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>89.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>198.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>69.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>9874825</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8050514</chemspider_id>
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