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1,3-Propanediol, 2-cyclohexyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)
67590-50-5 | DTXSID70217906

Searched by CAS-RN: Found 1 result for '67590-50-5'.

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Intrinsic Properties

Molecular Formula: C10H17O4P

Average Mass: 232.216 g/mol

Monoisotopic Mass: 232.086446 g/mol

Structural Identifiers

IUPAC Name: 4-Cyclohexyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octan-1-one

SMILES: O=P12OCC(CO1)(CO2)C1CCCCC1

InChI String: InChI=1S/C10H17O4P/c11-15-12-6-10(7-13-15,8-14-15)9-4-2-1-3-5-9/h9H,1-8H2

InChIKey: VYLWBDCRZXJPGJ-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/DTXSID70217906 (accessed April 22, 2018), 1,3-Propanediol, 2-cyclohexyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)

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

-

2.08 (5)

-

1.99

-

1.77 to 2.59

-

Water Solubility

-

1.45e-02 (4)

-

5.49e-03

-

6.34e-04 to 4.64e-02

mol/L

Density

-

1.23 (2)

-

1.23

-

1.20 to 1.27

g/cm^3

Flash Point

-

162 (2)

-

162

-

150 to 174

°C

Melting Point

-

64.8 (4)

-

70.4

-

23.3 to 94.9

°C

Boiling Point

-

303 (5)

-

301

-

272 to 335

°C

Surface Tension

-

39.2 (2)

-

39.2

-

35.9 to 42.6

dyn/cm

Thermal Conductivity

-

135 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.02e-02 (4)

-

1.05e-03

-

5.66e-05 to 1.99e-01

mmHg

Viscosity

-

7.69 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.78 (1)

- - - - -

Henry's Law

-

2.63e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

54.2 (1)

- - - -

cm^3

Molar Volume

-

183 (1)

- - - -

cm^3

Polarizability

-

21.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.08 (5)

1.99

1.77 to 2.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.97

Not Available

Not Available

NICEATM

2.59

Not Available

Available

ACD/Labs Consensus

1.99

Not Available

Not Available

ACD/Labs

2.09

Not Available

Not Available

OPERA

1.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.45e-02 (4)

5.49e-03

6.34e-04 to 4.64e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.64e-03 mol/L

Not Available

Not Available

NICEATM

6.34e-04 mol/L

Not Available

Available

OPERA

4.64e-02 mol/L

OPERA Model Report

Available

TEST

8.34e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.20 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

162 (2)

162

150 to 174

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

174 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

64.8 (4)

70.4

23.3 to 94.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

73.6 °C

Not Available

Not Available

NICEATM

67.2 °C

Not Available

Available

OPERA

94.9 °C

OPERA Model Report

Available

TEST

23.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

303 (5)

301

272 to 335

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

318 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

301 °C

Not Available

Not Available

OPERA

272 °C

OPERA Model Report

Available

TEST

287 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.2 (2)

39.2

35.9 to 42.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.6 dyn/cm

Not Available

Not Available

TEST

35.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

135 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.02e-02 (4)

1.05e-03

5.66e-05 to 1.99e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.99e-01 mmHg

Not Available

Available

ACD/Labs

1.93e-03 mmHg

Not Available

Not Available

OPERA

5.66e-05 mmHg

OPERA Model Report

Available

TEST

1.61e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.69 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.63e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.63e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

54.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

183 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.08 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.80e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.3 (3)

-

1.26

-

1.32e-01 to 29.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.08 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.80e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.80e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.3 (3)

1.26

1.32e-01 to 29.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.32e-01

Not Available

Available

OPERA

1.26

OPERA Model Report

Available

TEST

29.6

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Propanediol, 2-cyclohexyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)
4-Cyclohexyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octan-1-one
2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-cyclohexyl-, 1-oxide
67590-50-5 Active CAS-RN
BRN 2274647
2-Cyclohexyl-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1)
4-Cyclohexyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one
2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4-cyclohexyl-
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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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