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1-Hexadecanol, hydrogen phosphate
2197-63-9 | DTXSID7062243

Searched by CAS-RN: Found 1 result for '2197-63-9'.

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Intrinsic Properties

Molecular Formula: C32H67O4P

Average Mass: 546.858 g/mol

Monoisotopic Mass: 546.477698 g/mol

Structural Identifiers

IUPAC Name: Dihexadecyl hydrogen phosphate

SMILES: CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

InChI String: InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

InChIKey: RNPXCFINMKSQPQ-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/DTXSID7062243 (accessed July 22, 2018), 1-Hexadecanol, hydrogen phosphate

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

11.9 (5)

-

13.6

-

6.73 to 15.0

-

Water Solubility

-

2.18e-08 (4)

-

1.45e-08

-

6.23e-16 to 5.82e-08

mol/L

Density

-

8.84e-01 (2)

-

8.84e-01

-

8.43e-01 to 9.25e-01

g/cm^3

Flash Point

-

296 (2)

-

296

-

275 to 317

°C

Melting Point

74.5 (1)

73.7 (4)

-

70.4

74.5

63.8 to 90.3

°C

Boiling Point

-

498 (4)

-

473

-

444 to 600

°C

Surface Tension

-

34.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.09e-09 (3)

-

3.17e-09

-

5.80e-16 to 6.11e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

4.31e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

162 (1)

- - - -

cm^3

Molar Volume

-

591 (1)

- - - -

cm^3

Polarizability

-

64.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

11.9 (5)

13.6

6.73 to 15.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

14.1

Not Available

Not Available

NICEATM

6.73

Not Available

Available

ACD/Labs Consensus

13.6

Not Available

Not Available

ACD/Labs

15.0

Not Available

Not Available

OPERA

10.1

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.18e-08 (4)

1.45e-08

6.23e-16 to 5.82e-08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.23e-16 mol/L

Not Available

Not Available

NICEATM

5.82e-08 mol/L

Not Available

Available

OPERA

1.83e-08 mol/L

OPERA Model Report

Available

TEST

1.06e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.84e-01 (2)

8.84e-01

8.43e-01 to 9.25e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.25e-01 g/cm^3

Not Available

Not Available

TEST

8.43e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

296 (2)

296

275 to 317

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

317 °C

Not Available

Not Available

TEST

275 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

74.5 (1)

-

74.5

Predicted

73.7 (4)

70.4

63.8 to 90.3

Experimental

Source

Result

PhysPropNCCT

74.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

90.3 °C

Not Available

Not Available

NICEATM

72.7 °C

Not Available

Available

OPERA

68.1 °C

OPERA Model Report

Available

TEST

63.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

498 (4)

473

444 to 600

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

444 °C

Not Available

Available

ACD/Labs

600 °C

Not Available

Not Available

OPERA

466 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.09e-09 (3)

3.17e-09

5.80e-16 to 6.11e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.17e-09 mmHg

Not Available

Available

ACD/Labs

5.80e-16 mmHg

Not Available

Not Available

OPERA

6.11e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.31e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.31e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

162 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

591 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

591 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

64.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

20400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

125 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.64 (1)

- - - -

days

Bioconcentration Factor

-

21.0 (3)

-

7.64

-

3.70 to 51.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

20400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

20400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

125 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.0 (3)

7.64

3.70 to 51.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.70

Not Available

Available

OPERA

51.6

OPERA Model Report

Available

TEST

7.64

TEST Report

Not Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Hexadecanol, hydrogen phosphate
Dihexadecyl hydrogen phosphate
2197-63-9 Active CAS-RN
1-Hexadecanol, 1,1'-(hydrogen phosphate)
Bis(hexadecyl) phosphate
Di(hexadecyl) monohydrogen phosphate
Dicetyl hydrogen phosphate
Dicetyl phosphate
dihexadecyl hydrogen phosphate
Dihexadecyl phosphate
Dihexadecylhydrogenphosphat
DIHEXADECYLPHOSPHAT
Di-n-hexadecyl phosphate
HEXADECANOL HYDROGEN PHOSPHATE
hidrogenofosfato de dihexadecilo
Hydrogenophosphate de dihexadecyle
NSC 12429
Phosphoric acid dihexadecyl ester
BRN 1717117
EINECS 218-594-7
UNII-2V6E5WN99N FDA Registry Number
1-Hexadecanol hydrogen phosphate
DCP
Dicetylphosphate
Dicetylphosphoric acid
Dihexadecyl phosphate
dipalmityl hydrogen phosphate
dipalmityl phosphate
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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