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1,3-Propanediol, 2-((4,6-bis(1-aziridinyl)-s-triazin-2-ylamino))-2-(hydroxymethyl)-
65792-54-3 | DTXSID40215979

Searched by CAS-RN: Found 1 result for '65792-54-3'.

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Intrinsic Properties

Molecular Formula: C11H18N6O3

Average Mass: 282.304 g/mol

Monoisotopic Mass: 282.144038 g/mol

Structural Identifiers

IUPAC Name: 2-{[4,6-Bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino}-2-(hydroxymethyl)propane-1,3-diol

SMILES: OCC(CO)(CO)NC1=NC(=NC(=N1)N1CC1)N1CC1

InChI String: InChI=1S/C11H18N6O3/c18-5-11(6-19,7-20)15-8-12-9(16-1-2-16)14-10(13-8)17-3-4-17/h18-20H,1-7H2,(H,12,13,14,15)

InChIKey: NEFYOYZVLOKGOD-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/DTXSID40215979 (accessed April 25, 2018), 1,3-Propanediol, 2-((4,6-bis(1-aziridinyl)-s-triazin-2-ylamino))-2-(hydroxymethyl)-

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.394 (5)

-

-0.810

-

-1.32 to 1.21

-

Water Solubility

-

1.16e-02 (4)

-

5.68e-03

-

9.67e-04 to 3.40e-02

mol/L

Density

-

1.66 (2)

-

1.66

-

1.65 to 1.67

g/cm^3

Flash Point

-

295 (2)

-

295

-

251 to 339

°C

Melting Point

-

209 (4)

-

218

-

140 to 261

°C

Boiling Point

-

455 (4)

-

430

-

323 to 637

°C

Surface Tension

-

136 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.87e-10 (3)

-

1.57e-10

-

4.00e-17 to 4.05e-10

mmHg

LogKoa: Octanol-Air

-

9.42 (1)

- - - - -

Henry's Law

-

3.19e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.78 (1)

- - - - -

Molar Refractivity

-

70.6 (1)

- - - -

cm^3

Molar Volume

-

169 (1)

- - - -

cm^3

Polarizability

-

28.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.394 (5)

-0.810

-1.32 to 1.21

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.21

Not Available

Not Available

NICEATM

1.27e-01

Not Available

Available

ACD/Labs Consensus

-1.32

Not Available

Not Available

ACD/Labs

-1.17

Not Available

Not Available

OPERA

-0.810

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.16e-02 (4)

5.68e-03

9.67e-04 to 3.40e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.12e-03 mol/L

Not Available

Not Available

NICEATM

9.67e-04 mol/L

Not Available

Available

OPERA

3.40e-02 mol/L

OPERA Model Report

Available

TEST

6.24e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.66 (2)

1.66

1.65 to 1.67

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

295 (2)

295

251 to 339

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

339 °C

Not Available

Not Available

TEST

251 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

209 (4)

218

140 to 261

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

200 °C

Not Available

Not Available

NICEATM

261 °C

Not Available

Available

OPERA

235 °C

OPERA Model Report

Available

TEST

140 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

455 (4)

430

323 to 637

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

474 °C

Not Available

Not Available

NICEATM

387 °C

Not Available

Available

ACD/Labs

637 °C

Not Available

Not Available

OPERA

323 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.87e-10 (3)

1.57e-10

4.00e-17 to 4.05e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.57e-10 mmHg

Not Available

Available

ACD/Labs

4.00e-17 mmHg

Not Available

Not Available

OPERA

4.05e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.19e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.19e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.78

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

70.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

169 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

103 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.63e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.35e-01 (1)

- - - -

days

Bioconcentration Factor

-

236 (2)

-

236

-

1.55 to 471

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

103 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.63e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.63e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.35e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

236 (2)

236

1.55 to 471

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

471

Not Available

Available

OPERA

1.55

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Propanediol, 2-((4,6-bis(1-aziridinyl)-s-triazin-2-ylamino))-2-(hydroxymethyl)-
2-{[4,6-Bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino}-2-(hydroxymethyl)propane-1,3-diol
1,3-Propanediol, 2-[[4,6-bis(1-aziridinyl)-1,3,5-triazin-2-yl]amino]-2-(hydroxymethyl)-
65792-54-3 Active CAS-RN
2-(4,6-Bis(1-aziridinyl)-s-triazin-2-ylamino)-2-hydroxymethyl-1,3-propanediol
BRN 0561316
2-(4,6-Diaziridinyl-2-s-triazinylamino)-2-hydroxymethyl-1,3-propanediol
1,3-Propanediol, 2-(4,6-diaziridinyl-2-s-triazinylamino)-2-hydroxymethyl-
6-(Tris(hydroxymethyl)methylamino)-2,4-di(ethyleneimino)triazine
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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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