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Butyl-N-(4-hydroxybutyl)nitrosamine
3817-11-6 | DTXSID2020210

Searched by CAS-RN: Found 1 result for '3817-11-6'.

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Intrinsic Properties

Molecular Formula: C8H18N2O2

Average Mass: 174.244 g/mol

Monoisotopic Mass: 174.136828 g/mol

Structural Identifiers

IUPAC Name: N-Butyl-N-(4-hydroxybutyl)nitrous amide

SMILES: CCCCN(CCCCO)N=O

InChI String: InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3

InChIKey: DIKPQFXYECAYPC-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/DTXSID2020210 (accessed July 21, 2018), Butyl-N-(4-hydroxybutyl)nitrosamine

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

-

9.64e-01 (5)

-

8.77e-01

-

0.84 to 1.22

-

Water Solubility

-

2.00e-01 (4)

-

6.36e-02

-

1.35e-02 to 6.59e-01

mol/L

Density

-

1.06 (2)

-

1.06

-

1.02 to 1.09

g/cm^3

Flash Point

-

146 (2)

-

146

-

145 to 147

°C

Melting Point

-

33.9 (4)

-

25.3

-

10.4 to 74.6

°C

Boiling Point

-

283 (5)

-

285

-

212 to 326

°C

Surface Tension

-

35.9 (2)

-

35.9

-

34.6 to 37.2

dyn/cm

Vapor Pressure

-

3.20e-04 (3)

-

6.30e-05

-

2.62e-05 to 8.70e-04

mmHg

LogKoa: Octanol-Air

-

6.26 (1)

- - - - -

Henry's Law

-

4.85e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

47.9 (1)

- - - -

cm^3

Molar Volume

-

170 (1)

- - - -

cm^3

Polarizability

-

19.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.64e-01 (5)

8.77e-01

0.84 to 1.22

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.84

Not Available

Not Available

NICEATM

8.77e-01

Not Available

Available

ACD/Labs Consensus

1.22

Not Available

Not Available

ACD/Labs

8.46e-01

Not Available

Not Available

OPERA

1.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.00e-01 (4)

6.36e-02

1.35e-02 to 6.59e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.42e-02 mol/L

Not Available

Not Available

NICEATM

1.35e-02 mol/L

Not Available

Available

TEST

6.30e-02 mol/L

TEST Report

Not Available

OPERA

6.59e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.02 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

146 (2)

146

145 to 147

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

147 °C

Not Available

Not Available

TEST

145 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

33.9 (4)

25.3

10.4 to 74.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

74.6 °C

Not Available

Not Available

NICEATM

14.5 °C

Not Available

Available

TEST

36.2 °C

TEST Report

Not Available

OPERA

10.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

283 (5)

285

212 to 326

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

326 °C

Not Available

Not Available

NICEATM

285 °C

Not Available

Available

ACD/Labs

320 °C

Not Available

Not Available

TEST

271 °C

TEST Report

Not Available

OPERA

212 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.9 (2)

35.9

34.6 to 37.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.2 dyn/cm

Not Available

Not Available

TEST

34.6 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.20e-04 (3)

6.30e-05

2.62e-05 to 8.70e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.30e-05 mmHg

Not Available

Available

ACD/Labs

2.62e-05 mmHg

Not Available

Not Available

OPERA

8.70e-04 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.85e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.85e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

60.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.51 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.70e-01 (1)

- - - -

days

Bioconcentration Factor

-

14.7 (3)

-

9.13

-

6.61 to 28.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

60.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

60.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.70e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14.7 (3)

9.13

6.61 to 28.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

28.5

Not Available

Available

TEST

6.61

TEST Report

Not Available

OPERA

9.13

OPERA Model Report

Available

Found 22 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Butyl-N-(4-hydroxybutyl)nitrosamine
N-Butyl-N-(4-hydroxybutyl)nitrous amide
1-Butanol, 4-(butylnitrosoamino)-
3817-11-6 Active CAS-RN
n-Butyl-N-(4-hydroxybutyl)nitrosamine
BRN 2080574
Butanol (4)-butyl-nitrosamine
Butyl-butanol-nitrosamine
4-(N-Butylnitrosamino)-1-butanol
4-(Butylnitrosamino)-1-butanol
Dibutylamine, 4-hydroxy-N-nitroso-
Butyl-butanol(4)-nitrosamin
4-(butylnitrosoamino)butanol
4-hydroxybutylbutylnitrosamine
BBN
N-butyl-(4-hydroxybutyl)nitrosamine
N-nitroso-N-butyl-(4-hydroxybutyl)amine
N-nitroso-N-butyl-N-(4-carboxypropyl)amine
N-nitrosobutylbutanolamine
butyl(4-hydroxybutyl)nitrosamine
butylbutanolnitrosamine
butylhydroxybutylnitrosamine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4955th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.62e-07

1.52e-05

Ages 12-19

1.46e-07

1.06e-05

Ages 20-65

1.16e-07

7.98e-06

Ages 65+

1.10e-07

7.43e-06

BMI > 30

9.75e-08

8.22e-06

BMI < 30

1.22e-07

8.26e-06

Repro. Age Females

1.14e-07

9.01e-06

Females

1.23e-07

1.23e-05

Males

1.16e-07

8.55e-06

Total

1.32e-07

8.73e-06

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