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Benzamide, 2-amino-N-(2-(ethyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)-, monohydrochloride
37531-52-5 | DTXSID40190974

Searched by CAS-RN: Found 1 result for '37531-52-5'.

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Intrinsic Properties

Molecular Formula: C21H32ClN3O

Average Mass: 377.96 g/mol

Monoisotopic Mass: 377.223390 g/mol

Structural Identifiers

IUPAC Name: N-{2-[(Adamantan-1-yl)(ethyl)amino]ethyl}-2-aminobenzamide--hydrogen chloride (1/1)

SMILES: Cl.[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)N(CC)CCNC(=O)C1=CC=CC=C1N

InChI String: InChI=1S/C21H31N3O.ClH/c1-2-24(8-7-23-20(25)18-5-3-4-6-19(18)22)21-12-15-9-16(13-21)11-17(10-15)14-21;/h3-6,15-17H,2,7-14,22H2,1H3,(H,23,25);1H

InChIKey: LLTXZLAWJUTOLF-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/DTXSID40190974 (accessed July 16, 2018), Benzamide, 2-amino-N-(2-(ethyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)-, monohydrochloride

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

-

3.66 (4)

-

3.67

-

3.21 to 4.10

-

Water Solubility

-

4.20e-04 (3)

-

4.71e-04

-

2.54e-04 to 5.36e-04

mol/L

Density

-

1.13 (1)

- - - -

g/cm^3

Flash Point

-

250 (2)

-

250

-

224 to 276

°C

Melting Point

-

168 (3)

-

181

-

138 to 184

°C

Boiling Point

-

411 (4)

-

387

-

336 to 532

°C

Vapor Pressure

-

7.32e-08 (4)

-

7.97e-09

-

2.07e-11 to 2.77e-07

mmHg

LogKoa: Octanol-Air

-

9.50 (1)

- - - - -

Henry's Law

-

1.01e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.66 (4)

3.67

3.21 to 4.10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.76

Not Available

Available

ACD/Labs Consensus

3.58

Not Available

Not Available

ACD/Labs

4.10

Not Available

Not Available

OPERA

3.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.20e-04 (3)

4.71e-04

2.54e-04 to 5.36e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.36e-04 mol/L

Not Available

Available

OPERA

2.54e-04 mol/L

OPERA Model Report

Available

TEST

4.71e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

250 (2)

250

224 to 276

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

276 °C

Not Available

Not Available

TEST

224 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

168 (3)

181

138 to 184

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

138 °C

Not Available

Available

OPERA

184 °C

OPERA Model Report

Available

TEST

181 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

411 (4)

387

336 to 532

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

336 °C

Not Available

Available

ACD/Labs

532 °C

Not Available

Not Available

OPERA

349 °C

OPERA Model Report

Available

TEST

425 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.32e-08 (4)

7.97e-09

2.07e-11 to 2.77e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.77e-07 mmHg

Not Available

Available

ACD/Labs

2.07e-11 mmHg

Not Available

Not Available

OPERA

8.04e-10 mmHg

OPERA Model Report

Available

TEST

1.51e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.50

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.01e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.01e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2460 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

208 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.2 (3)

-

18.4

-

1.32 to 29.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2460 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2460 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

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

208 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.2 (3)

18.4

1.32 to 29.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.32

Not Available

Available

OPERA

18.4

OPERA Model Report

Available

TEST

29.0

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzamide, 2-amino-N-(2-(ethyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)-, monohydrochloride
N-{2-[(Adamantan-1-yl)(ethyl)amino]ethyl}-2-aminobenzamide--hydrogen chloride (1/1)
Benzamide, 2-amino-N-[2-(ethyltricyclo[3.3.1.1~3,7~]dec-1-ylamino)ethyl]-, hydrochloride (1:1)
37531-52-5 Active CAS-RN
2-Amino-N-(2-(ethyltricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)benzamide hydrochloride
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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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