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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

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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)

InChIKey: LAQLKHRCYBCWJS-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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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

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	308 °C	Not Available	Available
ACD/Labs	239 °C	Not Available	Not Available
OPERA	287 °C	OPERA Model Report	Available

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

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	1.86e-04 mmHg	Not Available	Available
ACD/Labs	4.15e-02 mmHg	Not Available	Not Available
OPERA	5.19e-05 mmHg	OPERA Model Report	Available

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

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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.

ToxCast: Summary
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Executive Summary

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Mass	Relative Abundance

4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
33979-07-6 | DTXSID40364097

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 3 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

Chemistry Dashboard

4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one 33979-07-6 | DTXSID40364097

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 3 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

4,6-Bis(dimethylamino)-1,3,5-triazin-2(5H)-one
33979-07-6 | DTXSID40364097