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1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-
96403-45-1 | DTXSID90242230

Searched by CAS-RN: Found 1 result for '96403-45-1'.

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Intrinsic Properties

Molecular Formula: C21H21NO2

Average Mass: 319.404 g/mol

Monoisotopic Mass: 319.157229 g/mol

Structural Identifiers

IUPAC Name: 2-{[(Fluoranthen-8-yl)methyl]amino}-2-methylpropane-1,3-diol

SMILES: CC(CO)(CO)NCC1=CC2=C(C=C1)C1=CC=CC3=C1C2=CC=C3

InChI String: InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-14-8-9-16-17-6-2-4-15-5-3-7-18(20(15)17)19(16)10-14/h2-10,22-24H,11-13H2,1H3

InChIKey: BNZUDBQCSFCEQB-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/DTXSID90242230 (accessed April 25, 2018), 1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-

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

-

3.64 (5)

-

4.02

-

2.21 to 4.46

-

Water Solubility

-

1.24e-03 (4)

-

2.99e-05

-

1.39e-06 to 4.89e-03

mol/L

Density

-

1.30 (2)

-

1.30

-

1.29 to 1.30

g/cm^3

Flash Point

-

250 (2)

-

250

-

190 to 310

°C

Melting Point

-

215 (4)

-

215

-

198 to 233

°C

Boiling Point

-

465 (5)

-

495

-

329 to 571

°C

Surface Tension

-

64.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.14e-07 (4)

-

6.15e-10

-

7.37e-14 to 8.54e-07

mmHg

LogKoa: Octanol-Air

-

9.33 (1)

- - - - -

Henry's Law

-

2.43e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

103 (1)

- - - -

cm^3

Molar Volume

-

248 (1)

- - - -

cm^3

Polarizability

-

40.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.64 (5)

4.02

2.21 to 4.46

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.02

Not Available

Not Available

NICEATM

2.21

Not Available

Available

ACD/Labs Consensus

4.11

Not Available

Not Available

ACD/Labs

4.46

Not Available

Not Available

OPERA

3.40

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.24e-03 (4)

2.99e-05

1.39e-06 to 4.89e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.66e-06 mol/L

Not Available

Not Available

NICEATM

4.89e-03 mol/L

Not Available

Available

OPERA

5.11e-05 mol/L

OPERA Model Report

Available

TEST

1.39e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.29 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

250 (2)

250

190 to 310

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

190 °C

Not Available

Not Available

TEST

310 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

215 (4)

215

198 to 233

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

225 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

233 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

465 (5)

495

329 to 571

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

527 °C

Not Available

Not Available

NICEATM

329 °C

Not Available

Available

ACD/Labs

571 °C

Not Available

Not Available

OPERA

401 °C

OPERA Model Report

Available

TEST

495 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.14e-07 (4)

6.15e-10

7.37e-14 to 8.54e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.54e-07 mmHg

Not Available

Available

ACD/Labs

7.37e-14 mmHg

Not Available

Not Available

OPERA

9.99e-10 mmHg

OPERA Model Report

Available

TEST

2.32e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.43e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

248 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

248 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

26900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.30e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

25.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

51.1 (3)

-

41.2

-

27.2 to 85.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

26900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

26900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.30e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

25.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

25.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

51.1 (3)

41.2

27.2 to 85.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

85.0

Not Available

Available

OPERA

41.2

OPERA Model Report

Available

TEST

27.2

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-
2-{[(Fluoranthen-8-yl)methyl]amino}-2-methylpropane-1,3-diol
1,3-Propanediol, 2-[(8-fluoranthenylmethyl)amino]-2-methyl-
96403-45-1 Active CAS-RN
2-((8-Fluoranthenylmethyl)amino)-2-methyl-1,3-propanediol
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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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