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N(2)-Dimethylguanine
1445-15-4 | DTXSID40162732

Searched by CAS-RN: Found 1 result for '1445-15-4'.

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Intrinsic Properties

Molecular Formula: C7H9N5O

Average Mass: 179.183 g/mol

Monoisotopic Mass: 179.080710 g/mol

Structural Identifiers

IUPAC Name: 2-(Dimethylamino)-3,7-dihydro-6H-purin-6-one

SMILES: CN(C)C1=NC(=O)C2=C(N1)N=CN2

InChI String: InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)

InChIKey: XMSMHKMPBNTBOD-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/DTXSID40162732 (accessed June 21, 2018), N(2)-Dimethylguanine

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

-

-1.05 (5)

-

-0.982

-

-1.88 to -0.612

-

Water Solubility

-

6.71e-01 (4)

-

1.41e-02

-

3.40e-03 to 2.65

mol/L

Density

-

1.57 (2)

-

1.57

-

1.55 to 1.58

g/cm^3

Flash Point

-

194 (2)

-

194

-

160 to 229

°C

Melting Point

-

224 (4)

-

215

-

170 to 295

°C

Boiling Point

456 (1)

394 (4)

-

392

456

295 to 498

°C

Surface Tension

-

62.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.24e-06 (4)

-

2.59e-07

-

3.87e-10 to 1.64e-05

mmHg

LogKoa: Octanol-Air

-

8.14 (1)

- - - - -

Henry's Law

-

4.12e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.75 (1)

- - - - -

Molar Refractivity

-

46.4 (1)

- - - -

cm^3

Molar Volume

-

113 (1)

- - - -

cm^3

Polarizability

-

18.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.05 (5)

-0.982

-1.88 to -0.612

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.09

Not Available

Not Available

NICEATM

-0.704

Not Available

Available

ACD/Labs Consensus

-0.982

Not Available

Not Available

ACD/Labs

-1.88

Not Available

Not Available

OPERA

-0.612

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.71e-01 (4)

1.41e-02

3.40e-03 to 2.65

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.65 mol/L

Not Available

Not Available

NICEATM

3.40e-03 mol/L

Not Available

Available

OPERA

1.95e-02 mol/L

OPERA Model Report

Available

TEST

8.67e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.55 to 1.58

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58 g/cm^3

Not Available

Not Available

TEST

1.55 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

160 to 229

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 °C

Not Available

Not Available

TEST

160 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

224 (4)

215

170 to 295

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

295 °C

Not Available

Available

OPERA

170 °C

OPERA Model Report

Available

TEST

219 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

456 (1)

-

456

Predicted

394 (4)

392

295 to 498

Experimental

Source

Result

Biosynth

456 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

498 °C

Not Available

Not Available

NICEATM

295 °C

Not Available

Available

ACD/Labs

456 °C

Not Available

Not Available

OPERA

329 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.24e-06 (4)

2.59e-07

3.87e-10 to 1.64e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.87e-10 mmHg

Not Available

Available

ACD/Labs

1.74e-08 mmHg

Not Available

Not Available

OPERA

5.01e-07 mmHg

OPERA Model Report

Available

TEST

1.64e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.14

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.12e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.12e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

113 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

113 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

66.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.30 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.60e-02 (1)

- - - -

days

Bioconcentration Factor

-

34.8 (3)

-

1.90

-

1.14 to 101

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

66.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

66.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.60e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.60e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.8 (3)

1.90

1.14 to 101

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

101

Not Available

Available

OPERA

1.90

OPERA Model Report

Available

TEST

1.14

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N(2)-Dimethylguanine
2-(Dimethylamino)-3,7-dihydro-6H-purin-6-one
6H-Purin-6-one, 2-(dimethylamino)-3,7-dihydro-
1445-15-4 Active CAS-RN
2-Dimethylguanine
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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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