ChemSpider 2D Image | cis-2-Butene episulfide | C4H8S

cis-2-Butene episulfide

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID72305

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3-Dimethylthiiran [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Dimethylthiirane [ACD/IUPAC Name]
(2R,3S)-2,3-Diméthylthiirane [French] [ACD/IUPAC Name]
2,3-Dimethyl-cis-Thiirane
227-721-5 [EINECS]
5954-71-2 [RN]
cis-2,3-Dimethylepisulfide
cis-2,3-dimethylthiirane
cis-2-Butene episulfide
Thiirane, 2,3-dimethyl-, (2R,3S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 89.7±8.0 °C at 760 mmHg
Vapour Pressure: 65.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 2.0±15.1 °C
Index of Refraction: 1.490
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 102.08
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 102.08
Polar Surface Area: 25 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 92.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  64.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4980
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2487.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -1.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4755
   Biowin6 (MITI Non-Linear Model):   0.4404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7558
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6104
     BioHC Half-Life (days)     :   4.0778

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.23E+003 Pa (61.7 mm Hg)
  Log Koa (Koawin est  ): 3.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-010 
       Octanol/air (Koa) model:  4.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-008 
       Mackay model           :  2.92E-008 
       Octanol/air (Koa) model:  3.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7791 E-12 cm3/molecule-sec
      Half-Life =     3.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.12E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.62
      Log Koc:  1.849 

 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 = 0.564 (BCF = 3.667)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000611 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.858  hours
    Half-Life from Model Lake :         99  hours   (4.125 days)

 Removal In Wastewater Treatment:
    Total removal:              22.55  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.59  percent
    Total to Air:               20.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.5            92.4         1000       
   Water     41              360          1000       
   Soil      37.4            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 188 hr

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