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1,4-Piperazinedimethanol
3312-58-1 | DTXSID1062968

Searched by CAS-RN: Found 1 result for '3312-58-1'.

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Intrinsic Properties

Molecular Formula: C6H14N2O2

Average Mass: 146.19 g/mol

Monoisotopic Mass: 146.105528 g/mol

Structural Identifiers

IUPAC Name: (Piperazine-1,4-diyl)dimethanol

SMILES: OCN1CCN(CO)CC1

InChI String: InChI=1S/C6H14N2O2/c9-5-7-1-2-8(6-10)4-3-7/h9-10H,1-6H2

InChIKey: NQEQVKVMCQIFFB-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/DTXSID1062968 (accessed May 21, 2018), 1,4-Piperazinedimethanol

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-1.81 (5)

-

-1.52

-

-2.90 to -0.724

-

Water Solubility

-

2.96 (3)

-

1.58

-

4.68e-01 to 6.83

mol/L

Density

-

1.14 (2)

-

1.14

-

1.12 to 1.16

g/cm^3

Flash Point

-

135 (2)

-

135

-

133 to 136

°C

Melting Point

-

105 (4)

-

101

-

72.3 to 145

°C

Boiling Point

-

266 (5)

-

264

-

248 to 286

°C

Surface Tension

-

41.5 (2)

-

41.5

-

37.1 to 46.0

dyn/cm

Vapor Pressure

-

4.99e-04 (4)

-

1.08e-04

-

9.25e-06 to 1.77e-03

mmHg

Viscosity

-

24.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.78 (1)

- - - - -

Henry's Law

-

1.13e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

38.0 (1)

- - - -

cm^3

Molar Volume

-

126 (1)

- - - -

cm^3

Polarizability

-

15.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.81 (5)

-1.52

-2.90 to -0.724

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.90

Not Available

Not Available

NICEATM

-2.50

Not Available

Available

ACD/Labs Consensus

-1.38

Not Available

Not Available

ACD/Labs

-1.52

Not Available

Not Available

OPERA

-0.724

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.96 (3)

1.58

4.68e-01 to 6.83

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.58 mol/L

Not Available

Available

OPERA

6.83 mol/L

OPERA Model Report

Available

TEST

4.68e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.12 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

135 (2)

135

133 to 136

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 °C

Not Available

Not Available

TEST

133 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

105 (4)

101

72.3 to 145

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

80.4 °C

Not Available

Not Available

NICEATM

121 °C

Not Available

Available

OPERA

145 °C

OPERA Model Report

Available

TEST

72.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

266 (5)

264

248 to 286

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

286 °C

Not Available

Not Available

NICEATM

271 °C

Not Available

Available

ACD/Labs

260 °C

Not Available

Not Available

OPERA

248 °C

OPERA Model Report

Available

TEST

264 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.5 (2)

41.5

37.1 to 46.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

TEST

37.1 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.99e-04 (4)

1.08e-04

9.25e-06 to 1.77e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.25e-06 mmHg

Not Available

Available

ACD/Labs

1.77e-03 mmHg

Not Available

Not Available

OPERA

4.77e-05 mmHg

OPERA Model Report

Available

TEST

1.67e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

24.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

24.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.13e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

126 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

53.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.85e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.33e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.27 (3)

-

7.59e-01

-

3.57e-01 to 2.69

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

53.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

53.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.85e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.85e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.33e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.33e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.27 (3)

7.59e-01

3.57e-01 to 2.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.57e-01

Not Available

Available

OPERA

2.69

OPERA Model Report

Available

TEST

7.59e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,4-Piperazinedimethanol
(Piperazine-1,4-diyl)dimethanol
3312-58-1 Active CAS-RN
N,N'-Dimethylolpiperazine
EINECS 222-000-1
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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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Executive Summary

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