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Methyl-4-tyramine
370-98-9 | DTXSID60190496

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID60190496'.

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Intrinsic Properties

Molecular Formula: C9H13NO

Average Mass: 151.209 g/mol

Monoisotopic Mass: 151.099714 g/mol

Structural Identifiers

IUPAC Name: 4-[2-(Methylamino)ethyl]phenol

SMILES: CNCCC1=CC=C(O)C=C1

InChI String: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

InChIKey: AXVZFRBSCNEKPQ-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/DTXSID60190496 (accessed July 21, 2018), Methyl-4-tyramine

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

-

8.41e-01 (5)

-

8.61e-01

-

3.17e-01 to 1.35

-

Water Solubility

-

4.94e-01 (4)

-

2.68e-01

-

1.91e-02 to 1.42

mol/L

Density

-

1.06 (1)

- - - -

g/cm^3

Flash Point

-

120 (2)

-

120

-

120 to 121

°C

Melting Point

-

99.0 (4)

-

95.7

-

62.8 to 142

°C

Boiling Point

-

276 (5)

-

274

-

263 to 296

°C

Surface Tension

-

38.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

170 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.85e-03 (4)

-

1.68e-03

-

2.51e-05 to 4.00e-03

mmHg

Viscosity

-

12.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.85 (1)

- - - - -

Henry's Law

-

1.82e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.41e-01 (5)

8.61e-01

3.17e-01 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.32

Not Available

Not Available

NICEATM

3.17e-01

Not Available

Available

ACD/Labs Consensus

1.35

Not Available

Not Available

ACD/Labs

8.61e-01

Not Available

Not Available

OPERA

3.56e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.94e-01 (4)

2.68e-01

1.91e-02 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.42 mol/L

Not Available

Not Available

NICEATM

5.12e-01 mol/L

Not Available

Available

OPERA

2.42e-02 mol/L

OPERA Model Report

Available

TEST

1.91e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

120 (2)

120

120 to 121

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 °C

Not Available

Not Available

TEST

121 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

99.0 (4)

95.7

62.8 to 142

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

62.8 °C

Not Available

Not Available

NICEATM

142 °C

Not Available

Available

OPERA

75.7 °C

OPERA Model Report

Available

TEST

116 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

276 (5)

274

263 to 296

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

263 °C

Not Available

Not Available

NICEATM

296 °C

Not Available

Available

ACD/Labs

271 °C

Not Available

Not Available

OPERA

275 °C

OPERA Model Report

Available

TEST

274 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

38.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

170 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.85e-03 (4)

1.68e-03

2.51e-05 to 4.00e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.51e-05 mmHg

Not Available

Available

ACD/Labs

4.00e-03 mmHg

Not Available

Not Available

OPERA

1.60e-03 mmHg

OPERA Model Report

Available

TEST

1.76e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.82e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

151 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.51 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

30.7 (3)

-

14.6

-

6.14 to 71.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

151 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.51 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

30.7 (3)

14.6

6.14 to 71.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

71.2

Not Available

Available

OPERA

6.14

OPERA Model Report

Available

TEST

14.6

TEST Report

Not Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methyl-4-tyramine
4-[2-(Methylamino)ethyl]phenol
Phenol, 4-[2-(methylamino)ethyl]-
370-98-9 Active CAS-RN
4-13-00-01790 Beilstein Registry Number
BRN 2357129
EINECS 206-731-3
4-Hydroxy-N-methylphenethylamine
NSC 113958
Tyramine, N-methyl-
UNII-G3S4E2F7TA FDA Registry Number
p-(2-Methylaminoethyl)phenol
N-methyltyramine
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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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