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Theophylline, 7-(2-nicotinamidoethyl)-
70454-26-1 | DTXSID20220708

Searched by CAS-RN: Found 1 result for '70454-26-1'.

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Intrinsic Properties

Molecular Formula: C15H16N6O3

Average Mass: 328.332 g/mol

Monoisotopic Mass: 328.128388 g/mol

Structural Identifiers

IUPAC Name: N-[2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]pyridine-3-carboxamide

SMILES: CN1C2=C(N(CCNC(=O)C3=CN=CC=C3)C=N2)C(=O)N(C)C1=O

InChI String: InChI=1S/C15H16N6O3/c1-19-12-11(14(23)20(2)15(19)24)21(9-18-12)7-6-17-13(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)

InChIKey: OYGQOFGOKQNKOK-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/DTXSID20220708 (accessed July 21, 2018), Theophylline, 7-(2-nicotinamidoethyl)-

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

-

2.20e-01 (5)

-

-0.0390

-

-0.170 to 1.20

-

Water Solubility

-

3.61e-02 (4)

-

1.76e-02

-

1.74e-03 to 1.08e-01

mol/L

Density

-

1.44 (2)

-

1.44

-

1.42 to 1.46

g/cm^3

Flash Point

-

311 (1)

- - - -

°C

Melting Point

-

183 (4)

-

158

-

136 to 278

°C

Boiling Point

-

444 (4)

-

412

-

313 to 640

°C

Surface Tension

-

62.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.89e-08 (3)

-

6.14e-09

-

9.28e-12 to 5.06e-08

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

1.44e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.70 (1)

- - - - -

Molar Refractivity

-

87.2 (1)

- - - -

cm^3

Molar Volume

-

225 (1)

- - - -

cm^3

Polarizability

-

34.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.20e-01 (5)

-0.0390

-0.170 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.170

Not Available

Not Available

NICEATM

-0.0918

Not Available

Available

ACD/Labs Consensus

2.02e-01

Not Available

Not Available

ACD/Labs

-0.0390

Not Available

Not Available

OPERA

1.20

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.61e-02 (4)

1.76e-02

1.74e-03 to 1.08e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.74e-03 mol/L

Not Available

Not Available

NICEATM

1.08e-01 mol/L

Not Available

Available

OPERA

2.76e-03 mol/L

OPERA Model Report

Available

TEST

3.25e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.42 to 1.46

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.42 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

311 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

311 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

183 (4)

158

136 to 278

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

278 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

OPERA

136 °C

OPERA Model Report

Available

TEST

168 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

444 (4)

412

313 to 640

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

640 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

OPERA

327 °C

OPERA Model Report

Available

TEST

496 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.89e-08 (3)

6.14e-09

9.28e-12 to 5.06e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.06e-08 mmHg

Not Available

Available

OPERA

9.28e-12 mmHg

OPERA Model Report

Available

TEST

6.14e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.44e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

87.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

225 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

225 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

69.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.28 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.20 (1)

- - - -

days

Bioconcentration Factor

-

3.20 (3)

-

2.20

-

1.40 to 5.99

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

69.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

69.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.28 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.20 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.20 (3)

2.20

1.40 to 5.99

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.40

Not Available

Available

OPERA

5.99

OPERA Model Report

Available

TEST

2.20

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Theophylline, 7-(2-nicotinamidoethyl)-
N-[2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]pyridine-3-carboxamide
3-Pyridinecarboxamide, N-[2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl]-
70454-26-1 Active CAS-RN
BRN 1172291
7-(2-Nicotinamidoethyl)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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