Success!

Failed to copy.

Chlormequat
7003-89-6 | DTXSID4048064

Searched by Approved Name: Found 1 result for 'Chlormequat parent'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C5H13ClN

Average Mass: 122.62 g/mol

Monoisotopic Mass: 122.073104 g/mol

Structural Identifiers

IUPAC Name: 2-Chloro-N,N,N-trimethylethan-1-aminium

SMILES: C[N+](C)(C)CCCl

InChI String: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1

InChIKey: JUZXDNPBRPUIOR-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID4048064 (accessed April 24, 2018), Chlormequat

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-2.81 (5)

-

-3.04

-

-3.80 to -1.44

-

Water Solubility

-

3.24 (2)

-

3.24

-

6.66e-01 to 5.80

mol/L

Melting Point

-

55.3 (4)

-

59.1

-

-18.6 to 122

°C

Boiling Point

-

182 (3)

-

113

-

80.5 to 352

°C

Vapor Pressure

-

5.44e-01 (2)

-

5.44e-01

-

2.50e-04 to 1.09

mmHg

LogKoa: Octanol-Air

-

3.19 (1)

- - - - -

Henry's Law

-

2.65e-03 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-2.81 (5)

-3.04

-3.80 to -1.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.44

Not Available

Not Available

NICEATM

-2.41

Not Available

Available

ACD/Labs Consensus

-3.04

Not Available

Not Available

ACD/Labs

-3.80

Not Available

Not Available

OPERA

-3.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.24 (2)

3.24

6.66e-01 to 5.80

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.80 mol/L

Not Available

Available

OPERA

6.66e-01 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

55.3 (4)

59.1

-18.6 to 122

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

122 °C

Not Available

Not Available

NICEATM

70.5 °C

Not Available

Available

TEST

47.6 °C

TEST Report

Not Available

OPERA

-18.6 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

182 (3)

113

80.5 to 352

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

352 °C

Not Available

Not Available

NICEATM

113 °C

Not Available

Available

OPERA

80.5 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.44e-01 (2)

5.44e-01

2.50e-04 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.09 mmHg

Not Available

Available

OPERA

2.50e-04 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.19

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.65e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.65e-03 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1460 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.23 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.4 (2)

-

10.4

-

3.58 to 17.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1460 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1460 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.23 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.4 (2)

10.4

3.58 to 17.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.58

Not Available

Available

OPERA

17.3

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Chlormequat
2-Chloro-N,N,N-trimethylethan-1-aminium
Ethanaminium, 2-chloro-N,N,N-trimethyl-
7003-89-6 Active CAS-RN
(2-Chloroethyl)trimethylammonium
2-Chloroethyltrimethylammonium ion
2-Chloro-N,N,N-trimethylethanaminium
UNII-8SUZ1123XX FDA Registry Number
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