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1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-(((2,4-dimethoxyphenyl)methyl)amino)propyl)-2,2,5,5-tetramethyl-, dihydrochloride
102132-02-5 | DTXSID00144695

Searched by CAS-RN: Found 1 result for '102132-02-5'.

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Intrinsic Properties

Molecular Formula: C21H35Cl2N3O3

Average Mass: 448.43 g/mol

Monoisotopic Mass: 447.205547 g/mol

Structural Identifiers

IUPAC Name: N-(3-{[(2,4-Dimethoxyphenyl)methyl]amino}propyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide--hydrogen chloride (1/2)

SMILES: Cl.Cl.COC1=CC(OC)=C(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)C=C1

InChI String: InChI=1S/C21H33N3O3.2ClH/c1-20(2)13-17(21(3,4)24-20)19(25)23-11-7-10-22-14-15-8-9-16(26-5)12-18(15)27-6;;/h8-9,12-13,22,24H,7,10-11,14H2,1-6H3,(H,23,25);2*1H

InChIKey: SXVQAPQKZDJBNX-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/DTXSID00144695 (accessed July 19, 2018), 1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-(((2,4-dimethoxyphenyl)methyl)amino)propyl)-2,2,5,5-tetramethyl-, 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

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

-

2.64 (4)

-

2.61

-

2.01 to 3.32

-

Water Solubility

-

3.09e-03 (3)

-

5.88e-04

-

2.81e-04 to 8.41e-03

mol/L

Density

-

1.04 (2)

-

1.04

-

1.03 to 1.04

g/cm^3

Flash Point

-

287 (2)

-

287

-

285 to 290

°C

Melting Point

-

121 (3)

-

117

-

104 to 142

°C

Boiling Point

-

410 (4)

-

380

-

326 to 555

°C

Surface Tension

-

35.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.21e-10 (4)

-

4.40e-10

-

2.25e-12 to 1.20e-09

mmHg

LogKoa: Octanol-Air

-

9.33 (1)

- - - - -

Henry's Law

-

5.73e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

108 (1)

- - - -

cm^3

Molar Volume

-

360 (1)

- - - -

cm^3

Polarizability

-

42.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.64 (4)

2.61

2.01 to 3.32

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.01

Not Available

Available

ACD/Labs Consensus

2.62

Not Available

Not Available

ACD/Labs

3.32

Not Available

Not Available

OPERA

2.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.09e-03 (3)

5.88e-04

2.81e-04 to 8.41e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.41e-03 mol/L

Not Available

Available

OPERA

5.88e-04 mol/L

OPERA Model Report

Available

TEST

2.81e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.03 to 1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

287 (2)

287

285 to 290

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

290 °C

Not Available

Not Available

TEST

285 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

121 (3)

117

104 to 142

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

104 °C

Not Available

Available

OPERA

117 °C

OPERA Model Report

Available

TEST

142 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

410 (4)

380

326 to 555

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

326 °C

Not Available

Available

ACD/Labs

555 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

TEST

411 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.21e-10 (4)

4.40e-10

2.25e-12 to 1.20e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.97e-11 mmHg

Not Available

Available

ACD/Labs

2.25e-12 mmHg

Not Available

Not Available

OPERA

8.01e-10 mmHg

OPERA Model Report

Available

TEST

1.20e-09 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

5.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.73e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

108 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

108 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

360 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

360 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

16900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.80e-01 (1)

- - - -

days

Bioconcentration Factor

-

413 (3)

-

12.7

-

5.02 to 1220

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

16900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.80e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.80e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

413 (3)

12.7

5.02 to 1220

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1220

Not Available

Available

OPERA

12.7

OPERA Model Report

Available

TEST

5.02

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-(((2,4-dimethoxyphenyl)methyl)amino)propyl)-2,2,5,5-tetramethyl-, dihydrochloride
N-(3-{[(2,4-Dimethoxyphenyl)methyl]amino}propyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide--hydrogen chloride (1/2)
1H-Pyrrole-3-carboxamide, N-[3-[[(2,4-dimethoxyphenyl)methyl]amino]propyl]-2,5-dihydro-2,2,5,5-tetramethyl-, hydrochloride (1:2)
102132-02-5 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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