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4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
33979-07-6 | DTXSID40364097
Searched by Approved Name: Found 1 result for 'ST4100816'.

Intrinsic Properties
Molecular Formula: C7H13N5O
Average Mass: 183.215 g/mol
Monoisotopic Mass: 183.112010 g/mol
Structural Identifiers
IUPAC Name: 4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
SMILES: CN(C)C1=NC(=O)N=C(N1)N(C)C
InChI String: InChI=1S/C7H13N5O/c1-11(2)5-8-6(12(3)4)10-7(13)9-5/h1-4H3,(H,8,9,10,13)
Presence in Lists

Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40364097 (accessed April 24, 2018), 4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
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
Quality Control Notes
No Quality Control Notes.
Property |
Average |
Median |
Range |
Unit |
|||
---|---|---|---|---|---|---|---|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
LogP: Octanol-Water |
- |
-0.986 (4) |
- |
-1.23 |
- |
-2.36 to 8.70e-01 |
- |
Water Solubility |
- |
1.16e-02 (3) |
- |
7.03e-03 |
- |
6.01e-03 to 2.18e-02 |
mol/L |
Density |
- |
1.39 (2) |
- |
1.39 |
- |
1.25 to 1.54 |
g/cm^3 |
Flash Point |
- |
114 (2) |
- |
114 |
- |
98.3 to 130 |
°C |
Melting Point |
- |
163 (3) |
- |
153 |
- |
130 to 205 |
°C |
Boiling Point |
- |
278 (3) |
- |
287 |
- |
239 to 308 |
°C |
Surface Tension |
- |
42.3 (1) |
- | - | - | - |
dyn/cm |
Vapor Pressure |
- |
1.39e-02 (3) |
- |
1.86e-04 |
- |
5.19e-05 to 4.15e-02 |
mmHg |
LogKoa: Octanol-Air |
- |
7.71 (1) |
- | - | - | - | - |
Henry's Law |
- |
1.99e-09 (1) |
- | - | - | - |
atm-m3/mole |
Index of Refraction |
- |
1.59 (1) |
- | - | - | - | - |
Molar Refractivity |
- |
49.4 (1) |
- | - | - | - |
cm^3 |
Molar Volume |
- |
146 (1) |
- | - | - | - |
cm^3 |
Polarizability |
- |
19.6 (1) |
- | - | - | - |
Å^3 |
LogP: Octanol-Water |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
-0.986 (4) |
-1.23 |
-2.36 to 8.70e-01 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
8.70e-01 |
Not Available |
Available |
|
ACD/Labs Consensus |
-1.66 |
Not Available |
Not Available |
|
ACD/Labs |
-2.36 |
Not Available |
Not Available |
|
OPERA |
-0.805 |
OPERA Model Report |
Available |
Water Solubility |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.16e-02 (3) |
7.03e-03 |
6.01e-03 to 2.18e-02 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
2.18e-02 mol/L |
Not Available |
Available |
|
TEST |
6.01e-03 mol/L |
TEST Report |
Not Available |
|
OPERA |
7.03e-03 mol/L |
OPERA Model Report |
Available |
Density |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.39 (2) |
1.39 |
1.25 to 1.54 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.25 g/cm^3 |
Not Available |
Not Available |
|
TEST |
1.54 g/cm^3 |
TEST Report |
Not Available |
Flash Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
114 (2) |
114 |
98.3 to 130 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
98.3 °C |
Not Available |
Not Available |
|
TEST |
130 °C |
TEST Report |
Not Available |
Melting Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
163 (3) |
153 |
130 to 205 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
205 °C |
Not Available |
Available |
|
TEST |
153 °C |
TEST Report |
Not Available |
|
OPERA |
130 °C |
OPERA Model Report |
Available |
Boiling Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
278 (3) |
287 |
239 to 308 |
Surface Tension |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
42.3 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
42.3 dyn/cm |
Not Available |
Not Available |
Vapor Pressure |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.39e-02 (3) |
1.86e-04 |
5.19e-05 to 4.15e-02 |
LogKoa: Octanol-Air |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
7.71 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
7.71 |
OPERA Model Report |
Available |
Henry's Law |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.99e-09 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
1.99e-09 atm-m3/mole |
OPERA Model Report |
Available |
Index of Refraction |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.59 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.59 |
Not Available |
Not Available |
Molar Refractivity |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
49.4 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
49.4 cm^3 |
Not Available |
Not Available |
Molar Volume |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
146 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
146 cm^3 |
Not Available |
Not Available |
Polarizability |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
19.6 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
19.6 Å^3 |
Not Available |
Not Available |
Property |
Average |
Median |
Range |
Unit |
|||
---|---|---|---|---|---|---|---|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
Soil Adsorp. Coeff. |
- |
56.9 (1) |
- | - | - | - |
L/kg |
Atmos. Hydroxylation Rate |
- |
6.57e-12 (1) |
- | - | - | - |
cm3/molecule*sec |
Biodeg. Half-Life |
- |
3.68 (1) |
- | - | - | - |
days |
Fish Biotrans. Half-Life (Km) |
- |
9.35e-02 (1) |
- | - | - | - |
days |
Bioconcentration Factor |
- |
9.57e-01 (3) |
- |
8.11e-01 |
- |
2.20e-01 to 1.84 |
- |
Soil Adsorp. Coeff. |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
56.9 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
56.9 L/kg |
OPERA Model Report |
Available |
Atmos. Hydroxylation Rate |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
6.57e-12 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
6.57e-12 cm3/molecule*sec |
OPERA Model Report |
Available |
Biodeg. Half-Life |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
3.68 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
3.68 days |
OPERA Model Report |
Available |
Fish Biotrans. Half-Life (Km) |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
9.35e-02 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
9.35e-02 days |
OPERA Model Report |
Available |
Bioconcentration Factor |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
9.57e-01 (3) |
8.11e-01 |
2.20e-01 to 1.84 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
2.20e-01 |
Not Available |
Available |
|
TEST |
8.11e-01 |
TEST Report |
Not Available |
|
OPERA |
1.84 |
OPERA Model Report |
Available |

Found 3 synonyms
- Legend:
- Valid Synonyms
- Good Synonyms
- Other Synonyms
4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one |
1,3,5-Triazin-2(5H)-one, 4,6-bis(dimethylamino)- |
33979-07-6 Active CAS-RN |




National Health and Nutrition Examination Survey (NHANES) Inferences
There is no exposure monitoring data available.
Exposure Predictions
There is no exposure data available.

PubChem Articles
PubChem Patents

Searched with a similarity threshold of 0.8
Executive Summary
