ContaminantDB: Carbamic acid, (methylenedi-4,1-phenylene)bis-, diphenyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:15 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008990

Identification

Common Name

Carbamic acid, (methylenedi-4,1-phenylene)bis-, diphenyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenyl N-[4-({4-[(phenoxycarbonyl)amino]phenyl}methyl)phenyl]carbamic acid	Generator
Diphenyl 4,4'-methylenebis(phenylcarbamic acid)	Generator

Chemical Formula

C₂₇H₂₂N₂O₄

Average Molecular Mass

438.483 g/mol

Monoisotopic Mass

438.158 g/mol

CAS Registry Number

101-65-5

IUPAC Name

phenyl N-[4-({4-[(phenoxycarbonyl)amino]phenyl}methyl)phenyl]carbamate

Traditional Name

phenyl N-[4-({4-[(phenoxycarbonyl)amino]phenyl}methyl)phenyl]carbamate

SMILES

O=C(NC1=CC=C(CC2=CC=C(NC(=O)OC3=CC=CC=C3)C=C2)C=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H22N2O4/c30-26(32-24-7-3-1-4-8-24)28-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)29-27(31)33-25-9-5-2-6-10-25/h1-18H,19H2,(H,28,30)(H,29,31)

InChI Key

LKYATCXVAUHHMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylcarbamic acid ester
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	5.44	ALOGPS
logP	7.09	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.32 m³·mol⁻¹	ChemAxon
Polarizability	47.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-9002700000-3bcd3056a9dd5dce2c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9001100000-7d60a0a144dad3998551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9011000000-d8ed73303f94b96384c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-6149800000-fcda0ea6f570ddc2dc14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9023200000-ed32aa7130bc628efd57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2a374e8e5109b32659f9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

66870

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carbamic acid, (methylenedi-4,1-phenylene)bis-, diphenyl ester (CHEM008990)

Structure for CHEM008990: Carbamic acid, (methylenedi-4,1-phenylene)bis-, diphenyl ester