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Theophylline, 8-(isopropylamino)-
73908-78-8 | DTXSID00224481

Searched by CAS-RN: Found 1 result for '73908-78-8'.

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Intrinsic Properties

Molecular Formula: C10H15N5O2

Average Mass: 237.263 g/mol

Monoisotopic Mass: 237.122575 g/mol

Structural Identifiers

IUPAC Name: 1,3-Dimethyl-8-[(propan-2-yl)amino]-3,7-dihydro-1H-purine-2,6-dione

SMILES: CC(C)NC1=NC2=C(N1)C(=O)N(C)C(=O)N2C

InChI String: InChI=1S/C10H15N5O2/c1-5(2)11-9-12-6-7(13-9)14(3)10(17)15(4)8(6)16/h5H,1-4H3,(H2,11,12,13)

InChIKey: BRSDLGSNKASOJG-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/DTXSID00224481 (accessed July 22, 2018), Theophylline, 8-(isopropylamino)-

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

-

7.69e-01 (5)

-

8.87e-01

-

-0.194 to 1.23

-

Water Solubility

-

1.22e-02 (4)

-

9.85e-03

-

1.18e-04 to 2.91e-02

mol/L

Density

-

1.36 (2)

-

1.36

-

1.35 to 1.37

g/cm^3

Flash Point

-

229 (2)

-

229

-

214 to 245

°C

Melting Point

-

214 (4)

-

227

-

158 to 245

°C

Boiling Point

-

393 (5)

-

386

-

304 to 508

°C

Surface Tension

-

64.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.76e-07 (4)

-

1.03e-07

-

4.09e-08 to 1.66e-06

mmHg

LogKoa: Octanol-Air

-

9.37 (1)

- - - - -

Henry's Law

-

1.02e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

62.0 (1)

- - - -

cm^3

Molar Volume

-

176 (1)

- - - -

cm^3

Polarizability

-

24.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.69e-01 (5)

8.87e-01

-0.194 to 1.23

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.71

Not Available

Not Available

NICEATM

1.23

Not Available

Available

ACD/Labs Consensus

1.21

Not Available

Not Available

ACD/Labs

8.87e-01

Not Available

Not Available

OPERA

-0.194

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.22e-02 (4)

9.85e-03

1.18e-04 to 2.91e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.91e-02 mol/L

Not Available

Not Available

NICEATM

1.18e-04 mol/L

Not Available

Available

OPERA

4.77e-03 mol/L

OPERA Model Report

Available

TEST

1.49e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.35 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

229 (2)

229

214 to 245

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

214 °C

Not Available

Not Available

TEST

245 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

214 (4)

227

158 to 245

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

216 °C

Not Available

Not Available

NICEATM

237 °C

Not Available

Available

OPERA

158 °C

OPERA Model Report

Available

TEST

245 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

393 (5)

386

304 to 508

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

508 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

430 °C

Not Available

Not Available

OPERA

337 °C

OPERA Model Report

Available

TEST

386 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.76e-07 (4)

1.03e-07

4.09e-08 to 1.66e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.09e-08 mmHg

Not Available

Available

ACD/Labs

1.39e-07 mmHg

Not Available

Not Available

OPERA

1.66e-06 mmHg

OPERA Model Report

Available

TEST

6.64e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.37

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.02e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

176 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

143 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.32e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

128 (3)

-

3.21

-

1.87 to 380

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

143 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.32e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.32e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

128 (3)

3.21

1.87 to 380

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

380

Not Available

Available

OPERA

3.21

OPERA Model Report

Available

TEST

1.87

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Theophylline, 8-(isopropylamino)-
1,3-Dimethyl-8-[(propan-2-yl)amino]-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(1-methylethyl)amino]-
73908-78-8 Active CAS-RN
8-(Isopropylamino)theophylline
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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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