ChemSpider 2D Image | Decyl methanesulfinate | C11H24O2S

Decyl methanesulfinate

  • Molecular FormulaC11H24O2S
  • Average mass220.372 Da
  • Monoisotopic mass220.149704 Da
  • ChemSpider ID280611

More details:

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

Decyl methanesulfinate [ACD/IUPAC Name]
Decyl-methansulfinat [German] [ACD/IUPAC Name]
Méthanesulfinate de décyle [French] [ACD/IUPAC Name]
Methanesulfinic acid, decyl ester [ACD/Index Name]
41892-36-8 [RN]

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

NSC246183 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 138.3±23.2 °C
Index of Refraction: 1.475
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1677.66
ACD/KOC (pH 5.5): 7076.87
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1677.66
ACD/KOC (pH 7.4): 7076.87
Polar Surface Area: 46 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 226.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000398  (Modified Grain method)
    Subcooled liquid VP: 0.000965 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):  29.62
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -4.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5021
   Biowin6 (MITI Non-Linear Model):   0.5170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5931
 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):  0.129 Pa (0.000965 mm Hg)
  Log Koa (Koawin est  ): 8.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  5.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000841 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0724 E-12 cm3/molecule-sec
      Half-Life =     0.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2105
      Log Koc:  3.323 

 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 = 2.062 (BCF = 115.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2121  hours   (88.39 days)
    Half-Life from Model Lake : 2.327E+004  hours   (969.4 days)

 Removal In Wastewater Treatment:
    Total removal:              15.26  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            19.6         1000       
   Water     22.8            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.22            3.24e+003    0          
     Persistence Time: 511 hr

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