ChemSpider 2D Image | 1,3-Propane sultone | C3H6O3S

1,3-Propane sultone

  • Molecular FormulaC3H6O3S
  • Average mass122.143 Da
  • Monoisotopic mass122.003761 Da
  • ChemSpider ID13626

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Oxathiolan-2,2-dioxid [German] [ACD/IUPAC Name]
1,2-Oxathiolane 2,2-dioxide [ACD/IUPAC Name]
1,2-Oxathiolane, 2,2-dioxide [ACD/Index Name]
1,2-Oxathiolane-2,2-dioxyde
1,3-Propane sultone [Wiki]
1,3-propanesultone
1120-71-4 [RN]
2,2-Dioxyde de 1,2-oxathiolane [French] [ACD/IUPAC Name]
214-317-9 [EINECS]
L6NTK7VJX9
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

291250_ALDRICH [DBID]
81815_FLUKA [DBID]
AI3-26990 [DBID]
BRN 0109782 [DBID]
CCRIS 535 [DBID]
H-7365 [DBID]
HSDB 1673 [DBID]
NSC 42386 [DBID]
NSC42386 [DBID]
P50706_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
      White, crystalline solid or a colorless liquid (above 86F). [Note: Releases a foul odor as it melts.] NIOSH RP5425000
    • Stability:

      Stable, but moisture sensitive. Incompatible with strongoxidizing agents, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 100 mg kg-1, IPR-RAT LD50 100 mg kg-1, SCU-RAT LD50 135 mg kg-1, ORL-MUS LD50 400 mg kg-1, IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-21/22 Alfa Aesar A11923
      53-45 Alfa Aesar A11923
      6.1 Alfa Aesar A11923
      Danger Alfa Aesar A11923
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11923
      H350-H302-H312 Alfa Aesar A11923
      P280-P281-P301+P312-P312-P405-P501a Alfa Aesar A11923
      Safety glasses, gloves, good ventilation. Handleas a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 6H64-1-13
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH RP5425000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH RP5425000
    • Symptoms:

      Irritation eyes, skin, respiratory system; [potential occupational carcinogen] NIOSH RP5425000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [in animals: skin tumors, leukemia, gliomas] NIOSH RP5425000
    • Incompatibility:

      None reported NIOSH RP5425000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH RP5425000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : none NIOSH RP5425000

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 297.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 133.8±18.7 °C
Index of Refraction: 1.478
Molar Refractivity: 24.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.36
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.36
Polar Surface Area: 52 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 86.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.239  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  112 @ 30 mm Hg deg C
    Subcooled liquid VP: 0.273 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.707e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1511e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4080
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.4 Pa (0.273 mm Hg)
  Log Koa (Koawin est  ): 3.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-008 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-006 
       Mackay model           :  6.59E-006 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1543 E-12 cm3/molecule-sec
      Half-Life =     4.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.84
      Log Koc:  1.429 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      275.3  hours   (11.47 days)
    Half-Life from Model Lake :       3096  hours   (129 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.77            119          1000       
   Water     45.3            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 369 hr




                    

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