ContaminantDB: Phosphorous acid, P,P'-[butylidenebis[2-(1,1-d imethylethyl)-5-methyl-4,1-phenylene]] P,P,P',P'-tetratridecyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:50 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009826

Identification

Common Name

Phosphorous acid, P,P'-[butylidenebis[2-(1,1-d imethylethyl)-5-methyl-4,1-phenylene]] P,P,P',P'-tetratridecyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇₈H₁₄₄O₆P₂

Average Molecular Mass

1239.952 g/mol

Monoisotopic Mass

1239.044 g/mol

CAS Registry Number

13003-12-8

IUPAC Name

4-[1-(4-{[bis(tridecyloxy)phosphanyl]oxy}-5-tert-butyl-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl ditridecyl phosphite

Traditional Name

4-[1-(4-{[bis(tridecyloxy)phosphanyl]oxy}-5-tert-butyl-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl ditridecyl phosphite

SMILES

CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)OC1=C(C=C(C(CCC)C2=CC(=C(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C=C2C)C(C)(C)C)C(C)=C1)C(C)(C)C

InChI Identifier

InChI=1S/C78H144O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-79-85(80-61-56-52-48-44-40-36-32-28-24-20-15-2)83-75-64-68(6)71(66-73(75)77(8,9)10)70(59-18-5)72-67-74(78(11,12)13)76(65-69(72)7)84-86(81-62-57-53-49-45-41-37-33-29-25-21-16-3)82-63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70H,14-63H2,1-13H3

InChI Key

BWCBWCHWFIPXMJ-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
Phenylpropane
Phenoxy compound
Toluene
Organic phosphite
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	6.2e-06 g/L	ALOGPS
logP	10.29	ALOGPS
logP	29.62	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	62	ChemAxon
Refractivity	381.48 m³·mol⁻¹	ChemAxon
Polarizability	165.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-1940200100-2a04ecd07fdba85e8484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-fb81bf27a00dda2bc735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3900000000-57fab134c5c2b8518f74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-6090300010-991f09140effc6a0f08c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-7230100290-65f5a5f15bbf3851f0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-0050001090-50aee7c253a7c274481b	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

Not Available

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

Phosphorous acid, P,P'-[butylidenebis[2-(1,1-d imethylethyl)-5-methyl-4,1-phenylene]] P,P,P',P'-tetratridecyl ester (CHEM009826)

Structure for CHEM009826: Phosphorous acid, P,P'-[butylidenebis[2-(1,1-d imethylethyl)-5-methyl-4,1-phenylene]] P,P,P',P'-tetratridecyl ester