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1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)
149062-75-9 | DTXSID9047259

Searched by Approved Name: Found 1 result for 'PharmaGSID_47259'.

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Intrinsic Properties

Molecular Formula: C13H15Cl3N2

Average Mass: 305.63 g/mol

Monoisotopic Mass: 304.030082 g/mol

Structural Identifiers

IUPAC Name: 1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline--hydrogen chloride (1/1)

SMILES: Cl.ClC1=CC2=C(CN3CCCCCC3=N2)C(Cl)=C1

InChI String: InChI=1S/C13H14Cl2N2.ClH/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9;/h6-7H,1-5,8H2;1H

InChIKey: KPVQNWQDBLOUQW-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/DTXSID9047259 (accessed April 24, 2018), 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.02 (4)

-

2.99

-

2.50 to 3.61

-

Water Solubility

-

8.25e-04 (3)

-

1.44e-04

-

1.03e-04 to 2.23e-03

mol/L

Density

-

1.36 (2)

-

1.36

-

1.31 to 1.41

g/cm^3

Flash Point

-

208 (2)

-

208

-

207 to 210

°C

Melting Point

-

164 (3)

-

158

-

142 to 192

°C

Boiling Point

-

349 (3)

-

337

-

292 to 418

°C

Surface Tension

-

48.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.15e-06 (4)

-

1.14e-06

-

3.41e-07 to 6.00e-06

mmHg

LogKoa: Octanol-Air

-

8.21 (1)

- - - - -

Henry's Law

-

2.70e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

71.0 (1)

- - - -

cm^3

Molar Volume

-

190 (1)

- - - -

cm^3

Polarizability

-

28.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.02 (4)

2.99

2.50 to 3.61

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.66

Not Available

Available

ACD/Labs Consensus

3.61

Not Available

Not Available

ACD/Labs

2.50

Not Available

Not Available

OPERA

3.32

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.25e-04 (3)

1.44e-04

1.03e-04 to 2.23e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.23e-03 mol/L

Not Available

Available

OPERA

1.03e-04 mol/L

OPERA Model Report

Available

TEST

1.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.31 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

208 (2)

208

207 to 210

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

207 °C

Not Available

Not Available

TEST

210 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

164 (3)

158

142 to 192

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

158 °C

Not Available

Available

TEST

142 °C

TEST Report

Not Available

OPERA

192 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

349 (3)

337

292 to 418

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

292 °C

Not Available

Available

ACD/Labs

418 °C

Not Available

Not Available

OPERA

337 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.15e-06 (4)

1.14e-06

3.41e-07 to 6.00e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.59e-07 mmHg

Not Available

Available

ACD/Labs

3.41e-07 mmHg

Not Available

Not Available

TEST

1.71e-06 mmHg

TEST Report

Not Available

OPERA

6.00e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.70e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.70e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

190 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

190 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1030 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.84 (1)

- - - -

days

Bioconcentration Factor

-

324000 (2)

-

324000

-

52.8 to 648000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1030 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1030 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.93 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.84 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

324000 (2)

324000

52.8 to 648000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

648000

Not Available

Available

OPERA

52.8

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)
1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline--hydrogen chloride (1/1)
Azepino[2,1-b]quinazoline, 1,3-dichloro-6,7,8,9,10,12-hexahydro-, hydrochloride (1:1)
149062-75-9 Active CAS-RN
1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline hydrochloride (1:1)
0142676
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2985th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.02e-07

2.68e-05

Ages 12-19

2.22e-07

1.55e-05

Ages 20-65

1.95e-07

1.80e-05

Ages 65+

1.53e-07

1.69e-05

BMI > 30

1.83e-07

1.48e-05

BMI < 30

2.40e-07

1.18e-05

Repro. Age Females

2.03e-07

1.60e-05

Females

2.11e-07

1.33e-05

Males

1.71e-07

7.76e-06

Total

2.29e-07

1.31e-05

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Executive Summary

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