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1,2-Ethanediamine, N-(2-aminoethyl)-, dihydrochloride
3488-90-2 | DTXSID0073324

Searched by CAS-RN: Found 1 result for '3488-90-2'.

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Intrinsic Properties

Molecular Formula: C4H15Cl2N3

Average Mass: 176.09 g/mol

Monoisotopic Mass: 175.064303 g/mol

Structural Identifiers

IUPAC Name: N1-(2-Aminoethyl)ethane-1,2-diamine--hydrogen chloride (1/2)

SMILES: Cl.Cl.NCCNCCN

InChI String: InChI=1S/C4H13N3.2ClH/c5-1-3-7-4-2-6;;/h7H,1-6H2;2*1H

InChIKey: ZMPMYPQIIMYNGA-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/DTXSID0073324 (accessed April 22, 2018), 1,2-Ethanediamine, N-(2-aminoethyl)-, dihydrochloride

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

-

-1.35 (4)

-

-1.36

-

-1.87 to -0.827

-

Water Solubility

-

10.3 (3)

-

7.59

-

5.35 to 17.9

mol/L

Density

-

9.42e-01 (2)

-

9.42e-01

-

9.32e-01 to 9.52e-01

g/cm^3

Flash Point

-

86.4 (2)

-

86.4

-

78.3 to 94.4

°C

Melting Point

-

-6.99 (3)

-

-3.82

-

-33.8 to 16.6

°C

Boiling Point

-

199 (4)

-

201

-

186 to 207

°C

Surface Tension

-

34.3 (2)

-

34.3

-

29.2 to 39.3

dyn/cm

Vapor Pressure

-

1.11e-01 (4)

-

9.60e-02

-

1.93e-02 to 2.32e-01

mmHg

Viscosity

-

4.10 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.77 (1)

- - - - -

Henry's Law

-

6.46e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

31.2 (1)

- - - -

cm^3

Molar Volume

-

111 (1)

- - - -

cm^3

Polarizability

-

12.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.35 (4)

-1.36

-1.87 to -0.827

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.949

Not Available

Available

ACD/Labs Consensus

-1.77

Not Available

Not Available

ACD/Labs

-1.87

Not Available

Not Available

OPERA

-0.827

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

10.3 (3)

7.59

5.35 to 17.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17.9 mol/L

Not Available

Available

OPERA

7.59 mol/L

OPERA Model Report

Available

TEST

5.35 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.42e-01 (2)

9.42e-01

9.32e-01 to 9.52e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.32e-01 g/cm^3

Not Available

Not Available

TEST

9.52e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

86.4 (2)

86.4

78.3 to 94.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.4 °C

Not Available

Not Available

TEST

78.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-6.99 (3)

-3.82

-33.8 to 16.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-3.82 °C

Not Available

Available

OPERA

-33.8 °C

OPERA Model Report

Available

TEST

16.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

199 (4)

201

186 to 207

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

186 °C

Not Available

Available

ACD/Labs

207 °C

Not Available

Not Available

OPERA

206 °C

OPERA Model Report

Available

TEST

197 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.3 (2)

34.3

29.2 to 39.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 dyn/cm

Not Available

Not Available

TEST

29.2 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.11e-01 (4)

9.60e-02

1.93e-02 to 2.32e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30e-01 mmHg

Not Available

Available

ACD/Labs

2.32e-01 mmHg

Not Available

Not Available

OPERA

6.17e-02 mmHg

OPERA Model Report

Available

TEST

1.93e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.10 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.46e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.46e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

31.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4.04 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.24e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.44e-02 (1)

- - - -

days

Bioconcentration Factor

-

3.36 (3)

-

4.05

-

4.73e-01 to 5.54

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.04 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.24e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.24e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.44e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.44e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.36 (3)

4.05

4.73e-01 to 5.54

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.54

Not Available

Available

OPERA

4.05

OPERA Model Report

Available

TEST

4.73e-01

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2-Ethanediamine, N-(2-aminoethyl)-, dihydrochloride
N1-(2-Aminoethyl)ethane-1,2-diamine--hydrogen chloride (1/2)
1,2-Ethanediamine, N1-(2-aminoethyl)-, hydrochloride (1:2)
3488-90-2 Active CAS-RN
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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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