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Valsartan
137862-53-4 | DTXSID6023735

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID6023735'.

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Intrinsic Properties

Molecular Formula: C24H29N5O3

Average Mass: 435.528 g/mol

Monoisotopic Mass: 435.227040 g/mol

Structural Identifiers

IUPAC Name: N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-D-valine

SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@H](C(C)C)C(O)=O

InChI String: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1

InChIKey: ACWBQPMHZXGDFX-JOCHJYFZSA-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/DTXSID6023735 (accessed July 20, 2018), Valsartan

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

-

3.27 (5)

-

3.65

-

1.38 to 4.74

-

Water Solubility

-

8.53e-05 (4)

-

3.09e-05

-

3.23e-06 to 2.76e-04

mol/L

Density

-

1.27 (2)

-

1.27

-

1.21 to 1.33

g/cm^3

Flash Point

-

353 (2)

-

353

-

338 to 368

°C

Melting Point

-

223 (4)

-

206

-

185 to 294

°C

Boiling Point

-

517 (5)

-

564

-

321 to 685

°C

Surface Tension

-

55.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.46e-10 (3)

-

1.59e-11

-

0.0 to 4.22e-10

mmHg

LogKoa: Octanol-Air

-

9.62 (1)

- - - - -

Henry's Law

-

3.16e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

121 (1)

- - - -

cm^3

Molar Volume

-

359 (1)

- - - -

cm^3

Polarizability

-

47.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.27 (5)

3.65

1.38 to 4.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.65

Not Available

Not Available

NICEATM

2.74

Not Available

Available

ACD/Labs Consensus

3.84

Not Available

Not Available

ACD/Labs

4.74

Not Available

Not Available

OPERA

1.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.53e-05 (4)

3.09e-05

3.23e-06 to 2.76e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.23e-06 mol/L

Not Available

Not Available

NICEATM

1.97e-05 mol/L

Not Available

Available

TEST

4.21e-05 mol/L

TEST Report

Not Available

OPERA

2.76e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.21 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

353 (2)

353

338 to 368

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

368 °C

Not Available

Not Available

TEST

338 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

223 (4)

206

185 to 294

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

294 °C

Not Available

Not Available

NICEATM

185 °C

Not Available

Available

TEST

217 °C

TEST Report

Not Available

OPERA

195 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

517 (5)

564

321 to 685

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

674 °C

Not Available

Not Available

NICEATM

321 °C

Not Available

Available

ACD/Labs

685 °C

Not Available

Not Available

TEST

564 °C

TEST Report

Not Available

OPERA

341 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.46e-10 (3)

1.59e-11

0.0 to 4.22e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.59e-11 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

4.22e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.62

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.16e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.16e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

121 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

121 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

359 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

359 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

47.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

586 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.35e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.25e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.60 (3)

-

3.69

-

6.78e-02 to 4.05

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

586 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

586 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35e-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

2.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.25e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.60 (3)

3.69

6.78e-02 to 4.05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.78e-02

Not Available

Available

TEST

3.69

TEST Report

Not Available

OPERA

4.05

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Valsartan
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-D-valine
D-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
137862-53-4 Active CAS-RN
L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
UNII-80M03YXJ7I FDA Registry Number
Valzaar
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1763rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.95e-07

3.03e-05

Ages 12-19

3.85e-07

2.08e-05

Ages 20-65

3.82e-07

2.30e-05

Ages 65+

2.77e-07

2.15e-05

BMI > 30

3.04e-07

2.33e-05

BMI < 30

3.89e-07

2.80e-05

Repro. Age Females

3.23e-07

2.88e-05

Females

2.62e-07

1.92e-05

Males

2.65e-07

1.54e-05

Total

3.32e-07

2.37e-05

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