ChemSpider 2D Image | Methyl 2-[(methylsulfonyl)methyl]acrylate | C6H10O4S

Methyl 2-[(methylsulfonyl)methyl]acrylate

  • Molecular FormulaC6H10O4S
  • Average mass178.206 Da
  • Monoisotopic mass178.029984 Da
  • ChemSpider ID11225815

More details:

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

2-[(Méthylsulfonyl)méthyl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-[(methylsulfonyl)methyl]-, methyl ester [ACD/Index Name]
Methyl 2-[(methylsulfonyl)methyl]acrylate [ACD/IUPAC Name]
Methyl-2-[(methylsulfonyl)methyl]acrylat [German] [ACD/IUPAC Name]
143224-94-6 [RN]
methyl 2-((methylsulfonyl)methyl)acrylate
methyl 2-(methanesulfonylmethyl)prop-2-enoate
Methyl 2-[(methanesulfonyl)methyl]prop-2-enoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 324.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 150.0±25.9 °C
    Index of Refraction: 1.457
    Molar Refractivity: 40.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): 0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.43
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.43
    Polar Surface Area: 69 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 147.0±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00922  (Modified Grain method)
    Subcooled liquid VP: 0.0155 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):  2.069e+005
       log Kow used: -0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2647e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.5873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7277
 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):  2.07 Pa (0.0155 mm Hg)
  Log Koa (Koawin est  ): 5.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-005 
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  8.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5536 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.354E+004  hours   (2648 days)
    Half-Life from Model Lake : 6.933E+005  hours   (2.889E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            6.91         1000       
   Water     41              360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 498 hr

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