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Astemizole
68844-77-9 | DTXSID9020110

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020110'.

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Intrinsic Properties

Molecular Formula: C28H31FN4O

Average Mass: 458.581 g/mol

Monoisotopic Mass: 458.248190 g/mol

Structural Identifiers

IUPAC Name: 1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine

SMILES: COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

InChI String: InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

InChIKey: GXDALQBWZGODGZ-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/DTXSID9020110 (accessed July 22, 2018), Astemizole

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

-

5.31 (5)

-

5.74

-

2.96 to 6.43

-

Water Solubility

-

2.08e-04 (4)

-

3.34e-06

-

9.41e-08 to 8.26e-04

mol/L

Density

-

1.23 (2)

-

1.23

-

1.21 to 1.25

g/cm^3

Flash Point

-

323 (2)

-

323

-

313 to 333

°C

Melting Point

149 (3)

180 (4)

149

159

149

133 to 267

°C

Boiling Point

-

490 (5)

-

507

-

315 to 627

°C

Surface Tension

-

44.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

155 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.07e-09 (4)

-

7.16e-11

-

1.19e-15 to 4.16e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

2.75e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

134 (1)

- - - -

cm^3

Molar Volume

-

380 (1)

- - - -

cm^3

Polarizability

-

53.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.31 (5)

5.74

2.96 to 6.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.43

Not Available

Not Available

NICEATM

2.96

Not Available

Available

ACD/Labs Consensus

5.64

Not Available

Not Available

ACD/Labs

5.80

Not Available

Not Available

OPERA

5.74

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.08e-04 (4)

3.34e-06

9.41e-08 to 8.26e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.41e-08 mol/L

Not Available

Not Available

NICEATM

8.26e-04 mol/L

Not Available

Available

TEST

4.86e-06 mol/L

TEST Report

Not Available

OPERA

1.81e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.21 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

323 (2)

323

313 to 333

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

333 °C

Not Available

Not Available

TEST

313 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

149 (3)

149

149

Predicted

180 (4)

159

133 to 267

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

149 °C

Jean-Claude Bradley Open Melting Point Dataset

149 °C

PhysPropNCCT

149 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

267 °C

Not Available

Not Available

NICEATM

133 °C

Not Available

Available

TEST

168 °C

TEST Report

Not Available

OPERA

150 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

490 (5)

507

315 to 627

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

617 °C

Not Available

Not Available

NICEATM

315 °C

Not Available

Available

ACD/Labs

627 °C

Not Available

Not Available

TEST

507 °C

TEST Report

Not Available

OPERA

384 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.5 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

155 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.07e-09 (4)

7.16e-11

1.19e-15 to 4.16e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.31e-11 mmHg

Not Available

Available

ACD/Labs

1.19e-15 mmHg

Not Available

Not Available

TEST

8.00e-11 mmHg

TEST Report

Not Available

OPERA

4.16e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.75e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.75e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

134 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

380 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

380 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

53.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

162000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.56e-01 (1)

- - - -

days

Bioconcentration Factor

-

8080 (3)

-

141

-

71.4 to 24000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

162000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

162000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-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

8.56e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.56e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8080 (3)

141

71.4 to 24000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24000

Not Available

Available

TEST

71.4

TEST Report

Not Available

OPERA

141

OPERA Model Report

Available

Found 33 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Astemizole
1-[(4-Fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-
68844-77-9 Active CAS-RN
1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-
1-[4-(Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine
Astemisan
Astemizol
Hismanal
Histamen
Histaminos
Histazol
Laridal
Metodik
Novo-Nastizol A
NSC 329963
Paralergin
Retolen
Waruzol
1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)eth l)-4-piperidinyl)-
BRN 4830190
EINECS 272-441-9
1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole
1-((4-Fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)- 1H-benzimidazol-2-amine
Hestazol
Metodih
Novo-mastizol A
Wareezol
Alermizol
Astemizolum
UNII-7HU6337315 FDA Registry Number
1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole
Astemison
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1723rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.02e-07

3.86e-05

Ages 12-19

3.42e-07

2.19e-05

Ages 20-65

3.07e-07

2.11e-05

Ages 65+

2.57e-07

1.86e-05

BMI > 30

2.43e-07

1.88e-05

BMI < 30

3.18e-07

2.36e-05

Repro. Age Females

3.00e-07

2.36e-05

Females

3.78e-07

2.66e-05

Males

2.43e-07

1.44e-05

Total

3.38e-07

2.27e-05

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