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Thiirane, 1,1-dioxide-
1782-89-4 | DTXSID00170439

Searched by CAS-RN: Found 1 result for '1782-89-4'.

Intrinsic Properties

Molecular Formula: C₂H₄O₂S

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Average Mass: 92.11 g/mol

Monoisotopic Mass: 91.993201 g/mol

Structural Identifiers

IUPAC Name: Thiirane-1,1-dione

SMILES: O=S1(=O)CC1

InChI String: InChI=1S/C2H4O2S/c3-5(4)1-2-5/h1-2H2

InChIKey: OFBPGACXRPVDQW-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/DTXSID00170439 (accessed July 16, 2018), Thiirane, 1,1-dioxide-

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

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	-	-1.07 (5)	-	-1.22	-	-1.90 to -0.0528	-
Water Solubility	-	1.69 (3)	-	6.52e-01	-	3.85e-01 to 4.03	mol/L
Density	-	1.31 (2)	-	1.31	-	1.08 to 1.54	g/cm^3
Flash Point	-	519 (2)	-	519	-	98.5 to 940	°C
Melting Point	-	28.1 (4)	-	28.7	-	-4.83 to 59.7	°C
Boiling Point	-	384 (5)	-	217	-	153 to 1180	°C
Surface Tension	-	38.5 (2)	-	38.5	-	34.4 to 42.5	dyn/cm
Vapor Pressure	-	3.57 (4)	-	4.36e-02	-	0.0 to 14.2	mmHg
Viscosity	-	2.32 (1)	-	-	-	-	cP
LogKoa: Octanol-Air	-	2.82 (1)	-	-	-	-	-
Henry's Law	-	5.51e-08 (1)	-	-	-	-	atm-m3/mole
Index of Refraction	-	1.52 (1)	-	-	-	-	-
Molar Refractivity	-	18.1 (1)	-	-	-	-	cm^3
Molar Volume	-	59.8 (1)	-	-	-	-	cm^3
Polarizability	-	7.17 (1)	-	-	-	-	Å^3

LogP: Octanol-Water
	Average	Median	Range
Experimental	-	-	-
Predicted	-1.07 (5)	-1.22	-1.90 to -0.0528

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	-1.22	Not Available	Not Available
NICEATM	-0.950	Not Available	Available
ACD/Labs Consensus	-1.24	Not Available	Not Available
ACD/Labs	-1.90	Not Available	Not Available
OPERA	-0.0528	OPERA Model Report	Available

Water Solubility
	Average	Median	Range
Experimental	-	-	-
Predicted	1.69 (3)	6.52e-01	3.85e-01 to 4.03

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	4.03 mol/L	Not Available	Available
OPERA	6.52e-01 mol/L	OPERA Model Report	Available
TEST	3.85e-01 mol/L	TEST Report	Not Available

Density
	Average	Median	Range
Experimental	-	-	-
Predicted	1.31 (2)	1.31	1.08 to 1.54

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	1.54 g/cm^3	Not Available	Not Available
TEST	1.08 g/cm^3	TEST Report	Not Available

Flash Point
	Average	Median	Range
Experimental	-	-	-
Predicted	519 (2)	519	98.5 to 940

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	940 °C	Not Available	Not Available
TEST	98.5 °C	TEST Report	Not Available

Melting Point
	Average	Median	Range
Experimental	-	-	-
Predicted	28.1 (4)	28.7	-4.83 to 59.7

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	-4.83 °C	Not Available	Not Available
NICEATM	59.7 °C	Not Available	Available
OPERA	39.0 °C	OPERA Model Report	Available
TEST	18.4 °C	TEST Report	Not Available

Boiling Point
	Average	Median	Range
Experimental	-	-	-
Predicted	384 (5)	217	153 to 1180

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	153 °C	Not Available	Not Available
NICEATM	217 °C	Not Available	Available
ACD/Labs	1180 °C	Not Available	Not Available
OPERA	219 °C	OPERA Model Report	Available
TEST	155 °C	TEST Report	Not Available

Surface Tension
	Average	Median	Range
Experimental	-	-	-
Predicted	38.5 (2)	38.5	34.4 to 42.5

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	42.5 dyn/cm	Not Available	Not Available
TEST	34.4 dyn/cm	TEST Report	Not Available

Vapor Pressure
	Average	Median	Range
Experimental	-	-	-
Predicted	3.57 (4)	4.36e-02	0.0 to 14.2

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	3.67e-02 mmHg	Not Available	Available
ACD/Labs	0.0 mmHg	Not Available	Not Available
OPERA	5.04e-02 mmHg	OPERA Model Report	Available
TEST	14.2 mmHg	TEST Report	Not Available

Viscosity
	Average	Median	Range
Experimental	-	-	-
Predicted	2.32 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	2.32 cP	TEST Report	Not Available

LogKoa: Octanol-Air
	Average	Median	Range
Experimental	-	-	-
Predicted	2.82 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	2.82	OPERA Model Report	Available

Henry's Law
	Average	Median	Range
Experimental	-	-	-
Predicted	5.51e-08 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	5.51e-08 atm-m3/mole	OPERA Model Report	Available

Index of Refraction
	Average	Median	Range
Experimental	-	-	-
Predicted	1.52 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	1.52	Not Available	Not Available

Molar Refractivity
	Average	Median	Range
Experimental	-	-	-
Predicted	18.1 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	18.1 cm^3	Not Available	Not Available

Molar Volume
	Average	Median	Range
Experimental	-	-	-
Predicted	59.8 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	59.8 cm^3	Not Available	Not Available

Polarizability
	Average	Median	Range
Experimental	-	-	-
Predicted	7.17 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	7.17 Å^3	Not Available	Not Available

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
Soil Adsorp. Coeff.	-	4.92 (1)	-	-	-	-	L/kg
Atmos. Hydroxylation Rate	-	1.14e-12 (1)	-	-	-	-	cm3/molecule*sec
Biodeg. Half-Life	-	15.4 (1)	-	-	-	-	days
Fish Biotrans. Half-Life (Km)	-	1.00e-01 (1)	-	-	-	-	days
Bioconcentration Factor	-	2.63 (3)	-	2.57	-	1.67 to 3.66	-

Soil Adsorp. Coeff.
	Average	Median	Range
Experimental	-	-	-
Predicted	4.92 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	4.92 L/kg	OPERA Model Report	Available

Atmos. Hydroxylation Rate
	Average	Median	Range
Experimental	-	-	-
Predicted	1.14e-12 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.14e-12 cm3/molecule*sec	OPERA Model Report	Available

Biodeg. Half-Life
	Average	Median	Range
Experimental	-	-	-
Predicted	15.4 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	15.4 days	OPERA Model Report	Available

Fish Biotrans. Half-Life (Km)
	Average	Median	Range
Experimental	-	-	-
Predicted	1.00e-01 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.00e-01 days	OPERA Model Report	Available

Bioconcentration Factor
	Average	Median	Range
Experimental	-	-	-
Predicted	2.63 (3)	2.57	1.67 to 3.66

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	1.67	Not Available	Available
OPERA	3.66	OPERA Model Report	Available
TEST	2.57	TEST Report	Not Available

Found 4 synonyms

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Other Synonyms

Thiirane, 1,1-dioxide-

Thiirane-1,1-dione

Thiirane, 1,1-dioxide

1782-89-4 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.

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Executive Summary

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Mass	Relative Abundance

Thiirane, 1,1-dioxide-
1782-89-4 | DTXSID00170439

Intrinsic Properties

Structural Identifiers

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Record Information

Quality Control Notes

Found 4 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

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PubChem Biological Activities

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Executive Summary

Chemistry Dashboard

Thiirane, 1,1-dioxide- 1782-89-4 | DTXSID00170439

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 4 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

Thiirane, 1,1-dioxide-
1782-89-4 | DTXSID00170439