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Phenol, 4-methoxy-, phosphite (3:1)
19909-81-0 | DTXSID20173689

Searched by CAS-RN: Found 1 result for '19909-81-0'.

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Intrinsic Properties

Molecular Formula: C21H21O6P

Average Mass: 400.367 g/mol

Monoisotopic Mass: 400.107575 g/mol

Structural Identifiers

IUPAC Name: Tris(4-methoxyphenyl) phosphite

SMILES: COC1=CC=C(OP(OC2=CC=C(OC)C=C2)OC2=CC=C(OC)C=C2)C=C1

InChI String: InChI=1S/C21H21O6P/c1-22-16-4-10-19(11-5-16)25-28(26-20-12-6-17(23-2)7-13-20)27-21-14-8-18(24-3)9-15-21/h4-15H,1-3H3

InChIKey: VDAQOERDAAOXQV-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20173689 (accessed June 19, 2018), Phenol, 4-methoxy-, phosphite (3:1)

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.58 (5)

-

5.48

-

3.54 to 7.43

-

Water Solubility

-

1.17e-05 (3)

-

4.19e-08

-

1.04e-08 to 3.50e-05

mol/L

Density

-

1.08 (1)

- - - -

g/cm^3

Flash Point

-

258 (2)

-

258

-

219 to 297

°C

Melting Point

-

111 (4)

-

104

-

37.9 to 198

°C

Boiling Point

-

436 (5)

-

429

-

380 to 482

°C

Vapor Pressure

-

8.56e-07 (3)

-

1.50e-08

-

2.72e-09 to 2.55e-06

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.33e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.58 (5)

5.48

3.54 to 7.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.87

Not Available

Not Available

NICEATM

3.54

Not Available

Available

ACD/Labs Consensus

5.48

Not Available

Not Available

ACD/Labs

7.43

Not Available

Not Available

OPERA

4.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.17e-05 (3)

4.19e-08

1.04e-08 to 3.50e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.04e-08 mol/L

Not Available

Not Available

NICEATM

3.50e-05 mol/L

Not Available

Available

OPERA

4.19e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

258 (2)

258

219 to 297

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

111 (4)

104

37.9 to 198

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

198 °C

Not Available

Not Available

NICEATM

92.8 °C

Not Available

Available

OPERA

115 °C

OPERA Model Report

Available

TEST

37.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

436 (5)

429

380 to 482

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

482 °C

Not Available

Not Available

NICEATM

380 °C

Not Available

Available

ACD/Labs

470 °C

Not Available

Not Available

OPERA

429 °C

OPERA Model Report

Available

TEST

421 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.56e-07 (3)

1.50e-08

2.72e-09 to 2.55e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.55e-06 mmHg

Not Available

Available

ACD/Labs

1.50e-08 mmHg

Not Available

Not Available

OPERA

2.72e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.33e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

104000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.23 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.61 (1)

- - - -

days

Bioconcentration Factor

-

221 (3)

-

121

-

96.4 to 446

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

104000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

104000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.23 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

221 (3)

121

96.4 to 446

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

121

Not Available

Available

OPERA

446

OPERA Model Report

Available

TEST

96.4

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenol, 4-methoxy-, phosphite (3:1)
Tris(4-methoxyphenyl) phosphite
19909-81-0 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

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Exposure Predictions

There is no exposure data available.

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