ChemSpider 2D Image | (Dioxido-lambda~6~-sulfanylidene)methane | CH2O2S

(Dioxido-λ6-sulfanylidene)methane

  • Molecular FormulaCH2O2S
  • Average mass78.090 Da
  • Monoisotopic mass77.977547 Da
  • ChemSpider ID10645700

More details:






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

(Dioxido-λ6-sulfanyliden)methan [German] [ACD/IUPAC Name]
(Dioxido-λ6-sulfanylidene)methane [ACD/IUPAC Name]
(Dioxydo-λ6-sulfanylidène)méthane [French] [ACD/IUPAC Name]
Methane, sulfonyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.537
Molar Refractivity: 16.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 34 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 75.9±7.0 dyne/cm
Molar Volume: 53.1±7.0 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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.71 (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 :   3.75E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -1.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5293
   Biowin6 (MITI Non-Linear Model):   0.6684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.07E+003 Pa (15.5 mm Hg)
  Log Koa (Koawin est  ): 0.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-009 
       Octanol/air (Koa) model:  3.12E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-008 
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  2.5E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.411
      Log Koc:  0.645 

 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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000375 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.281  hours
    Half-Life from Model Lake :      98.99  hours   (4.124 days)

 Removal In Wastewater Treatment:
    Total removal:              16.16  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               14.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.4            275          1000       
   Water     45.4            360          1000       
   Soil      25.1            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 190 hr




                    

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