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Dimethylprocaine
10012-47-2 | DTXSID30142967

Searched by CAS-RN: Found 1 result for '10012-47-2'.

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Intrinsic Properties

Molecular Formula: C11H16N2O2

Average Mass: 208.261 g/mol

Monoisotopic Mass: 208.121178 g/mol

Structural Identifiers

IUPAC Name: 2-(Dimethylamino)ethyl 4-aminobenzoate

SMILES: CN(C)CCOC(=O)C1=CC=C(N)C=C1

InChI String: InChI=1S/C11H16N2O2/c1-13(2)7-8-15-11(14)9-3-5-10(12)6-4-9/h3-6H,7-8,12H2,1-2H3

InChIKey: MXBCQLLLJGRMJI-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/DTXSID30142967 (accessed June 23, 2018), Dimethylprocaine

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

-

1.18 (5)

-

1.13

-

1.00 to 1.41

-

Water Solubility

-

1.35e-01 (4)

-

1.29e-01

-

9.55e-03 to 2.70e-01

mol/L

Density

-

1.11 (2)

-

1.11

-

1.09 to 1.12

g/cm^3

Flash Point

-

169 (2)

-

169

-

163 to 175

°C

Melting Point

-

102 (4)

-

100

-

57.5 to 150

°C

Boiling Point

-

324 (5)

-

323

-

304 to 347

°C

Surface Tension

-

45.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

155 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.53e-05 (4)

-

5.57e-05

-

3.87e-05 to 2.31e-04

mmHg

Viscosity

-

10.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.26 (1)

- - - - -

Henry's Law

-

3.89e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

59.9 (1)

- - - -

cm^3

Molar Volume

-

186 (1)

- - - -

cm^3

Polarizability

-

23.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.18 (5)

1.13

1.00 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.00

Not Available

Not Available

NICEATM

1.07

Not Available

Available

ACD/Labs Consensus

1.41

Not Available

Not Available

ACD/Labs

1.30

Not Available

Not Available

OPERA

1.13

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-01 (4)

1.29e-01

9.55e-03 to 2.70e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.70e-01 mol/L

Not Available

Not Available

NICEATM

1.64e-01 mol/L

Not Available

Available

OPERA

9.54e-02 mol/L

OPERA Model Report

Available

TEST

9.55e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.09 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.12 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

169 (2)

169

163 to 175

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

163 °C

Not Available

Not Available

TEST

175 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

102 (4)

100

57.5 to 150

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

95.9 °C

Not Available

Not Available

NICEATM

150 °C

Not Available

Available

OPERA

105 °C

OPERA Model Report

Available

TEST

57.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (5)

323

304 to 347

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

323 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

ACD/Labs

347 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

TEST

304 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

155 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.53e-05 (4)

5.57e-05

3.87e-05 to 2.31e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.87e-05 mmHg

Not Available

Available

ACD/Labs

5.70e-05 mmHg

Not Available

Not Available

OPERA

5.43e-05 mmHg

OPERA Model Report

Available

TEST

2.31e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.89e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.89e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

59.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

169 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.60e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.83 (3)

-

2.81

-

2.17 to 3.51

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

169 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.60e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.60e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.83 (3)

2.81

2.17 to 3.51

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.51

Not Available

Available

OPERA

2.17

OPERA Model Report

Available

TEST

2.81

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dimethylprocaine
2-(Dimethylamino)ethyl 4-aminobenzoate
Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester
10012-47-2 Active CAS-RN
2-14-00-00251 Beilstein Registry Number
4-Aminobenzoic acid 2-(dimethylamino)ethyl ester
BRN 2806149
(Dimethylamino)ethyl p-aminobenzoate
Ethanol, 2-dimethylamino-, p-aminobenzoate
NSC 25247
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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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