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Deoxyfructosazine
17460-13-8 | DTXSID90169857

Searched by CAS-RN: Found 1 result for '17460-13-8'.

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Intrinsic Properties

Molecular Formula: C12H20N2O7

Average Mass: 304.299 g/mol

Monoisotopic Mass: 304.127051 g/mol

Structural Identifiers

IUPAC Name: (1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol

SMILES: OC[C@@H](O)[C@@H](O)CC1=CN=C(C=N1)[C@@H](O)[C@H](O)[C@H](O)CO

InChI String: InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1

InChIKey: FBDICDJCXVZLIP-VSSNEEPJSA-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/DTXSID90169857 (accessed June 21, 2018), Deoxyfructosazine

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

-

-3.38 (5)

-

-4.06

-

-6.31 to -0.676

-

Water Solubility

-

1.13e-01 (3)

-

1.30e-01

-

1.13e-04 to 2.07e-01

mol/L

Density

-

1.64 (2)

-

1.64

-

1.58 to 1.69

g/cm^3

Flash Point

-

373 (2)

-

373

-

361 to 384

°C

Melting Point

-

190 (4)

-

196

-

138 to 232

°C

Boiling Point

-

459 (5)

-

432

-

301 to 712

°C

Surface Tension

-

103 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.09e-11 (4)

-

4.99e-11

-

0.0 to 6.40e-11

mmHg

LogKoa: Octanol-Air

-

9.55 (1)

- - - - -

Henry's Law

-

9.77e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

70.6 (1)

- - - -

cm^3

Molar Volume

-

192 (1)

- - - -

cm^3

Polarizability

-

28.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-3.38 (5)

-4.06

-6.31 to -0.676

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.45

Not Available

Not Available

NICEATM

-0.676

Not Available

Available

ACD/Labs Consensus

-4.06

Not Available

Not Available

ACD/Labs

-6.31

Not Available

Not Available

OPERA

-1.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.13e-01 (3)

1.30e-01

1.13e-04 to 2.07e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.13e-04 mol/L

Not Available

Available

OPERA

2.07e-01 mol/L

OPERA Model Report

Available

TEST

1.30e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (2)

1.64

1.58 to 1.69

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58 g/cm^3

Not Available

Not Available

TEST

1.69 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

373 (2)

373

361 to 384

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

384 °C

Not Available

Not Available

TEST

361 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

190 (4)

196

138 to 232

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

232 °C

Not Available

Not Available

NICEATM

138 °C

Not Available

Available

TEST

182 °C

TEST Report

Not Available

OPERA

209 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

459 (5)

432

301 to 712

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

541 °C

Not Available

Not Available

NICEATM

311 °C

Not Available

Available

ACD/Labs

712 °C

Not Available

Not Available

TEST

432 °C

TEST Report

Not Available

OPERA

301 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.09e-11 (4)

4.99e-11

0.0 to 6.40e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.31e-11 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

TEST

6.40e-11 mmHg

TEST Report

Not Available

OPERA

3.67e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.55

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.77e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.77e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

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

192 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

192 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.

-

136 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.08 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

13300 (2)

-

13300

-

1.38 to 26600

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

136 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.08 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.44e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13300 (2)

13300

1.38 to 26600

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

26600

Not Available

Available

OPERA

1.38

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Deoxyfructosazine
(1R,2S,3R)-1-{5-[(2S,3R)-2,3,4-Trihydroxybutyl]pyrazin-2-yl}butane-1,2,3,4-tetrol
1,2,3,4-Butanetetrol, 1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]-2-pyrazinyl]-, (1R,2S,3R)-
17460-13-8 Active CAS-RN
NSC 270912
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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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