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Famotine
18429-78-2 | DTXSID90171556

Searched by CAS-RN: Found 1 result for '18429-78-2'.

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Intrinsic Properties

Molecular Formula: C16H14ClNO

Average Mass: 271.74 g/mol

Monoisotopic Mass: 271.076392 g/mol

Structural Identifiers

IUPAC Name: 1-[(4-Chlorophenoxy)methyl]-3,4-dihydroisoquinoline

SMILES: ClC1=CC=C(OCC2=NCCC3=CC=CC=C23)C=C1

InChI String: InChI=1S/C16H14ClNO/c17-13-5-7-14(8-6-13)19-11-16-15-4-2-1-3-12(15)9-10-18-16/h1-8H,9-11H2

InChIKey: YHDHSSBAHPSMPM-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/DTXSID90171556 (accessed June 21, 2018), Famotine

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

-

4.32 (5)

-

4.08

-

3.45 to 6.38

-

Water Solubility

-

1.16e-05 (4)

-

9.23e-06

-

2.34e-07 to 2.75e-05

mol/L

Density

-

1.22 (1)

- - - -

g/cm^3

Flash Point

-

204 (2)

-

204

-

203 to 206

°C

Melting Point

-

122 (4)

-

123

-

106 to 136

°C

Boiling Point

-

362 (5)

-

362

-

305 to 412

°C

Surface Tension

-

44.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.97e-07 (4)

-

3.24e-07

-

3.14e-08 to 1.31e-06

mmHg

LogKoa: Octanol-Air

-

8.87 (1)

- - - - -

Henry's Law

-

1.08e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.32 (5)

4.08

3.45 to 6.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.38

Not Available

Not Available

NICEATM

3.45

Not Available

Available

ACD/Labs Consensus

4.08

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

4.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.16e-05 (4)

9.23e-06

2.34e-07 to 2.75e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.34e-07 mol/L

Not Available

Not Available

NICEATM

4.72e-06 mol/L

Not Available

Available

OPERA

1.37e-05 mol/L

OPERA Model Report

Available

TEST

2.75e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

204 (2)

204

203 to 206

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

203 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

122 (4)

123

106 to 136

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

136 °C

Not Available

Not Available

NICEATM

130 °C

Not Available

Available

OPERA

106 °C

OPERA Model Report

Available

TEST

116 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

362 (5)

362

305 to 412

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

374 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

412 °C

Not Available

Not Available

OPERA

362 °C

OPERA Model Report

Available

TEST

358 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

44.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.97e-07 (4)

3.24e-07

3.14e-08 to 1.31e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.14e-08 mmHg

Not Available

Available

ACD/Labs

1.31e-06 mmHg

Not Available

Not Available

OPERA

9.93e-08 mmHg

OPERA Model Report

Available

TEST

5.48e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.08e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.08e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

6340 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.64 (1)

- - - -

days

Bioconcentration Factor

-

17500 (3)

-

155

-

82.5 to 52300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

6340 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6340 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.69e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17500 (3)

155

82.5 to 52300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

52300

Not Available

Available

OPERA

82.5

OPERA Model Report

Available

TEST

155

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Famotine
1-[(4-Chlorophenoxy)methyl]-3,4-dihydroisoquinoline
Isoquinoline, 1-[(4-chlorophenoxy)methyl]-3,4-dihydro-
18429-78-2 Active CAS-RN
Isoquinoline, 1-​[(4-​chlorophenoxy)​methyl]​-​3,​4-​dihydro-
Isoquinoline, 1-[(para-chlorophenoxy)methyl]-3,4-dihydro-
1-[(4-Chlorophenoxy)methyl]-3,4-dihydroisoquinoline
Famotina
Famotinum
UNII-SJ6B3W3NWD FDA Registry Number
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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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