ChemSpider 2D Image | Corey-Chaykovsky reagent | C3H8OS

Corey-Chaykovsky reagent

  • Molecular FormulaC3H8OS
  • Average mass92.160 Da
  • Monoisotopic mass92.029587 Da
  • ChemSpider ID4910091

More details:

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Corey-Chaykovsky reagent
[Dimethyl(oxido)-λ6-sulfanyliden]methan [German] [ACD/IUPAC Name]
[Dimethyl(oxido)-λ6-sulfanylidene]methane [ACD/IUPAC Name]
[Diméthyl(oxydo)-λ6-sulfanylidène]méthane [French] [ACD/IUPAC Name]
5367-24-8 [RN]
7Q604D1T2G
Dimethylsulfoxonium Methylide
Sulfur, dimethylmethyleneoxo- [ACD/Index Name]
UNII:7Q604D1T2G
MFCD16876593
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 150.7±23.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 18.6±15.3 °C
Index of Refraction: 1.413
Molar Refractivity: 24.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.20
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.20
Polar Surface Area: 25 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 96.9±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.177e+005
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4882
   Biowin6 (MITI Non-Linear Model):   0.5826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  648 Pa (4.86 mm Hg)
  Log Koa (Koawin est  ): 1.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-009 
       Octanol/air (Koa) model:  8.28E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-007 
       Mackay model           :  3.7E-007 
       Octanol/air (Koa) model:  6.62E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0556 E-12 cm3/molecule-sec
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.124
      Log Koc:  0.787 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.143  hours
    Half-Life from Model Lake :      136.6  hours   (5.692 days)

 Removal In Wastewater Treatment:
    Total removal:               8.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.1            84           1000       
   Water     47.4            360          1000       
   Soil      38.4            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 231 hr

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