Success!

Failed to copy.

4-Methyl-2-(1-piperidinylmethyl)-2,3-dihydroquinazoline 3-oxide
6965-90-8 | DTXSID90219922

Searched by CAS-RN: Found 1 result for '6965-90-8'.

Image not found
Intrinsic Properties

Molecular Formula: C15H19N3O

Average Mass: 257.337 g/mol

Monoisotopic Mass: 257.152812 g/mol

Structural Identifiers

IUPAC Name: 4-Methyl-3-oxo-2-[(piperidin-1-yl)methyl]-3lambda5-quinazoline

SMILES: CC1=[N+]([O-])C(CN2CCCCC2)=NC2=CC=CC=C12

InChI String: InChI=1S/C15H19N3O/c1-12-13-7-3-4-8-14(13)16-15(18(12)19)11-17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-11H2,1H3

InChIKey: ITDUSYKNMGQVPT-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90219922 (accessed April 25, 2018), 4-Methyl-2-(1-piperidinylmethyl)-2,3-dihydroquinazoline 3-oxide

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

-

1.58 (5)

-

1.52

-

7.14e-01 to 2.54

-

Water Solubility

-

9.83e-03 (4)

-

9.04e-03

-

2.13e-03 to 1.91e-02

mol/L

Density

-

1.22 (2)

-

1.22

-

1.22 to 1.23

g/cm^3

Flash Point

-

220 (2)

-

220

-

215 to 224

°C

Melting Point

-

158 (4)

-

155

-

144 to 177

°C

Boiling Point

-

375 (4)

-

371

-

310 to 446

°C

Surface Tension

-

47.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.68e-06 (3)

-

3.81e-07

-

3.73e-08 to 1.06e-05

mmHg

LogKoa: Octanol-Air

-

9.43 (1)

- - - - -

Henry's Law

-

4.26e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

75.7 (1)

- - - -

cm^3

Molar Volume

-

211 (1)

- - - -

cm^3

Polarizability

-

30.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.58 (5)

1.52

7.14e-01 to 2.54

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.93

Not Available

Not Available

NICEATM

1.52

Not Available

Available

ACD/Labs Consensus

1.17

Not Available

Not Available

ACD/Labs

7.14e-01

Not Available

Not Available

OPERA

2.54

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.83e-03 (4)

9.04e-03

2.13e-03 to 1.91e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.91e-02 mol/L

Not Available

Not Available

NICEATM

1.37e-02 mol/L

Not Available

Available

OPERA

4.41e-03 mol/L

OPERA Model Report

Available

TEST

2.13e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.22 to 1.23

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

220 (2)

220

215 to 224

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

224 °C

Not Available

Not Available

TEST

215 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

158 (4)

155

144 to 177

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

177 °C

Not Available

Not Available

NICEATM

144 °C

Not Available

Available

OPERA

159 °C

OPERA Model Report

Available

TEST

151 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

375 (4)

371

310 to 446

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

424 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

446 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

47.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.68e-06 (3)

3.81e-07

3.73e-08 to 1.06e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-05 mmHg

Not Available

Available

ACD/Labs

3.73e-08 mmHg

Not Available

Not Available

OPERA

3.81e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.26e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.26e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

75.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

211 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

211 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1210 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.72e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.01e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.51 (2)

-

9.51

-

6.95 to 12.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1210 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1210 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.72e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.01e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.01e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.51 (2)

9.51

6.95 to 12.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.95

Not Available

Available

OPERA

12.1

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Methyl-2-(1-piperidinylmethyl)-2,3-dihydroquinazoline 3-oxide
4-Methyl-3-oxo-2-[(piperidin-1-yl)methyl]-3lambda5-quinazoline
Quinazoline, 4-methyl-2-(1-piperidinylmethyl)-, 3-oxide
6965-90-8 Active CAS-RN
NSC 64069
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound