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2,2'-(Methylenebis(oxymethylene))bis(2-ethyl-1,3-propanediol)
93983-16-5 | DTXSID90240170

Searched by CAS-RN: Found 1 result for '93983-16-5'.

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Intrinsic Properties

Molecular Formula: C13H28O6

Average Mass: 280.361 g/mol

Monoisotopic Mass: 280.188589 g/mol

Structural Identifiers

IUPAC Name: 2,2'-[Methylenebis(oxymethylene)]bis(2-ethylpropane-1,3-diol)

SMILES: CCC(CO)(CO)COCOCC(CC)(CO)CO

InChI String: InChI=1S/C13H28O6/c1-3-12(5-14,6-15)9-18-11-19-10-13(4-2,7-16)8-17/h14-17H,3-11H2,1-2H3

InChIKey: RUGYGRQBRINGQW-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/DTXSID90240170 (accessed May 25, 2018), 2,2'-(Methylenebis(oxymethylene))bis(2-ethyl-1,3-propanediol)

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

-

1.13e-01 (5)

-

2.90e-02

-

-0.960 to 1.45

-

Water Solubility

-

1.95e-01 (4)

-

1.99e-01

-

6.20e-03 to 3.75e-01

mol/L

Density

-

1.13 (2)

-

1.13

-

1.12 to 1.14

g/cm^3

Flash Point

-

227 (2)

-

227

-

222 to 231

°C

Melting Point

-

120 (4)

-

112

-

95.8 to 160

°C

Boiling Point

-

378 (5)

-

381

-

309 to 459

°C

Surface Tension

-

43.9 (2)

-

43.9

-

40.3 to 47.5

dyn/cm

Thermal Conductivity

-

201 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.20e-07 (4)

-

2.36e-08

-

2.43e-10 to 1.63e-06

mmHg

Viscosity

-

15.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.38 (1)

- - - - -

Henry's Law

-

1.11e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

71.8 (1)

- - - -

cm^3

Molar Volume

-

246 (1)

- - - -

cm^3

Polarizability

-

28.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.13e-01 (5)

2.90e-02

-0.960 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.960

Not Available

Not Available

NICEATM

1.45

Not Available

Available

ACD/Labs Consensus

-0.421

Not Available

Not Available

ACD/Labs

2.90e-02

Not Available

Not Available

OPERA

4.60e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.95e-01 (4)

1.99e-01

6.20e-03 to 3.75e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.75e-01 mol/L

Not Available

Not Available

NICEATM

6.20e-03 mol/L

Not Available

Available

OPERA

3.56e-01 mol/L

OPERA Model Report

Available

TEST

4.15e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (2)

1.13

1.12 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

227 (2)

227

222 to 231

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

231 °C

Not Available

Not Available

TEST

222 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

120 (4)

112

95.8 to 160

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

160 °C

Not Available

Not Available

NICEATM

95.8 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

102 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

378 (5)

381

309 to 459

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

428 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

459 °C

Not Available

Not Available

OPERA

313 °C

OPERA Model Report

Available

TEST

381 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.9 (2)

43.9

40.3 to 47.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.5 dyn/cm

Not Available

Not Available

TEST

40.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

201 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

201 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.20e-07 (4)

2.36e-08

2.43e-10 to 1.63e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.63e-06 mmHg

Not Available

Available

ACD/Labs

2.43e-10 mmHg

Not Available

Not Available

OPERA

9.62e-10 mmHg

OPERA Model Report

Available

TEST

4.62e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

15.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

15.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.11e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-10 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

71.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

246 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

246 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

193 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.71 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.58e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.9 (3)

-

1.83

-

6.78e-01 to 33.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

193 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

193 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.71 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.58e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.9 (3)

1.83

6.78e-01 to 33.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

33.3

Not Available

Available

OPERA

1.83

OPERA Model Report

Available

TEST

6.78e-01

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2'-(Methylenebis(oxymethylene))bis(2-ethyl-1,3-propanediol)
2,2'-[Methylenebis(oxymethylene)]bis(2-ethylpropane-1,3-diol)
1,3-Propanediol, 2,2'-[methylenebis(oxymethylene)]bis[2-ethyl-
93983-16-5 Active CAS-RN
EINECS 301-304-9
UNII-247L223M90 FDA Registry Number
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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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