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Fananserin
127625-29-0 | DTXSID8046743

Searched by CAS-RN: Found 1 result for '127625-29-0'.

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Intrinsic Properties

Molecular Formula: C23H24FN3O2S

Average Mass: 425.52 g/mol

Monoisotopic Mass: 425.157326 g/mol

Structural Identifiers

IUPAC Name: 2-{3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl}-1lambda6-naphtho[1,8-cd][1,2]thiazole-1,1(2H)-dione

SMILES: FC1=CC=C(C=C1)N1CCN(CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)CC1

InChI String: InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2

InChIKey: VGIGHGMPMUCLIQ-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/DTXSID8046743 (accessed July 21, 2018), Fananserin

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

-

3.58 (5)

-

3.48

-

2.44 to 4.70

-

Water Solubility

-

1.35e-05 (4)

-

9.61e-06

-

3.85e-07 to 3.44e-05

mol/L

Density

-

1.34 (2)

-

1.34

-

1.33 to 1.36

g/cm^3

Flash Point

-

323 (2)

-

323

-

304 to 342

°C

Melting Point

-

198 (4)

-

191

-

174 to 238

°C

Boiling Point

-

477 (4)

-

470

-

326 to 641

°C

Surface Tension

-

54.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.01e-09 (4)

-

1.53e-09

-

2.50e-16 to 1.70e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.61e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

118 (1)

- - - -

cm^3

Molar Volume

-

320 (1)

- - - -

cm^3

Polarizability

-

46.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.58 (5)

3.48

2.44 to 4.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.70

Not Available

Not Available

NICEATM

2.44

Not Available

Available

ACD/Labs Consensus

3.09

Not Available

Not Available

ACD/Labs

3.48

Not Available

Not Available

OPERA

4.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-05 (4)

9.61e-06

3.85e-07 to 3.44e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.85e-07 mol/L

Not Available

Not Available

NICEATM

3.44e-05 mol/L

Not Available

Available

TEST

1.16e-05 mol/L

TEST Report

Not Available

OPERA

7.61e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.33 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.33 g/cm^3

Not Available

Not Available

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

323 (2)

323

304 to 342

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

342 °C

Not Available

Not Available

TEST

304 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

198 (4)

191

174 to 238

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

238 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

TEST

176 °C

TEST Report

Not Available

OPERA

205 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (4)

470

326 to 641

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

555 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

641 °C

Not Available

Not Available

OPERA

385 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.01e-09 (4)

1.53e-09

2.50e-16 to 1.70e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.27e-11 mmHg

Not Available

Available

ACD/Labs

2.50e-16 mmHg

Not Available

Not Available

TEST

2.99e-09 mmHg

TEST Report

Not Available

OPERA

1.70e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.61e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

118 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

320 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

320 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1170 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.15 (1)

- - - -

days

Bioconcentration Factor

-

1670 (3)

-

23.3

-

5.22 to 5000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1170 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1670 (3)

23.3

5.22 to 5000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5000

Not Available

Available

TEST

23.3

TEST Report

Not Available

OPERA

5.22

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Fananserin
2-{3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl}-1lambda6-naphtho[1,8-cd][1,2]thiazole-1,1(2H)-dione
2H-Naphth[1,8-cd]isothiazole, 2-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-, 1,1-dioxide
127625-29-0 Active CAS-RN
UNII-38QJ762ET6 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1966th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.36e-07

2.99e-05

Ages 12-19

3.38e-07

1.66e-05

Ages 20-65

3.34e-07

1.73e-05

Ages 65+

2.54e-07

1.76e-05

BMI > 30

2.76e-07

2.19e-05

BMI < 30

3.00e-07

2.25e-05

Repro. Age Females

2.38e-07

2.30e-05

Females

2.92e-07

2.32e-05

Males

2.68e-07

2.01e-05

Total

3.05e-07

2.28e-05

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Executive Summary

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