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Theophylline, 7-(3-nicotinamidopropyl)-
70454-27-2 | DTXSID80220709

Searched by CAS-RN: Found 1 result for '70454-27-2'.

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Intrinsic Properties

Molecular Formula: C16H18N6O3

Average Mass: 342.359 g/mol

Monoisotopic Mass: 342.144038 g/mol

Structural Identifiers

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

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

InChI String: InChI=1S/C16H18N6O3/c1-20-13-12(15(24)21(2)16(20)25)22(10-19-13)8-4-7-18-14(23)11-5-3-6-17-9-11/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,23)

InChIKey: VPNIXCPSFPGQQX-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/DTXSID80220709 (accessed May 21, 2018), Theophylline, 7-(3-nicotinamidopropyl)-

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

-

4.88e-01 (5)

-

0.32

-

-0.0959 to 1.68

-

Water Solubility

-

1.13e-02 (4)

-

9.27e-03

-

5.23e-04 to 2.59e-02

mol/L

Density

-

1.41 (2)

-

1.41

-

1.40 to 1.42

g/cm^3

Flash Point

-

316 (1)

- - - -

°C

Melting Point

-

187 (4)

-

163

-

138 to 283

°C

Boiling Point

-

449 (4)

-

416

-

311 to 651

°C

Surface Tension

-

60.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.83e-09 (3)

-

4.62e-09

-

1.69e-11 to 6.84e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

8.08e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

91.9 (1)

- - - -

cm^3

Molar Volume

-

241 (1)

- - - -

cm^3

Polarizability

-

36.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.88e-01 (5)

0.32

-0.0959 to 1.68

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.32

Not Available

Not Available

NICEATM

-0.0959

Not Available

Available

ACD/Labs Consensus

3.63e-01

Not Available

Not Available

ACD/Labs

1.77e-01

Not Available

Not Available

OPERA

1.68

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.13e-02 (4)

9.27e-03

5.23e-04 to 2.59e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.23e-04 mol/L

Not Available

Not Available

NICEATM

1.18e-02 mol/L

Not Available

Available

OPERA

6.70e-03 mol/L

OPERA Model Report

Available

TEST

2.59e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.40 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

316 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

316 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

187 (4)

163

138 to 283

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

283 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

OPERA

138 °C

OPERA Model Report

Available

TEST

168 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

449 (4)

416

311 to 651

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

651 °C

Not Available

Not Available

NICEATM

311 °C

Not Available

Available

OPERA

328 °C

OPERA Model Report

Available

TEST

505 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.83e-09 (3)

4.62e-09

1.69e-11 to 6.84e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.84e-09 mmHg

Not Available

Available

OPERA

1.69e-11 mmHg

OPERA Model Report

Available

TEST

4.62e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.08e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.08e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

91.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

241 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

241 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

97.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.63 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.13 (1)

- - - -

days

Bioconcentration Factor

-

3.52 (3)

-

2.19

-

4.34e-02 to 8.32

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

97.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

97.9 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

4.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.52 (3)

2.19

4.34e-02 to 8.32

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.34e-02

Not Available

Available

OPERA

8.32

OPERA Model Report

Available

TEST

2.19

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Theophylline, 7-(3-nicotinamidopropyl)-
N-[3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propyl]pyridine-3-carboxamide
3-Pyridinecarboxamide, N-[3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl]-
70454-27-2 Active CAS-RN
BRN 1174609
7-(3-Nicotinamidopropyl)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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