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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
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
Presence in Lists

Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00170439 (accessed April 26, 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
- Legend:
- Valid Synonyms
- Good Synonyms
- 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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PubChem Patents

Searched with a similarity threshold of 0.8
Executive Summary
