ChemSpider 2D Image | Methyl 2-(methylsulfinyl)benzoate | C9H10O3S

Methyl 2-(methylsulfinyl)benzoate

  • Molecular FormulaC9H10O3S
  • Average mass198.239 Da
  • Monoisotopic mass198.035065 Da
  • ChemSpider ID2044609

More details:

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

2-(Méthylsulfinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(methylsulfinyl)-, methyl ester [ACD/Index Name]
Methyl 2-(methylsulfinyl)benzoate [ACD/IUPAC Name]
Methyl-2-(methylsulfinyl)benzoat [German] [ACD/IUPAC Name]
[4850-73-1] [RN]
31419-25-7 [RN]
4850-73-1 [RN]
Methyl 2-(methanesulfinyl)benzoate
Methyl 2-(methylsulfinyl)benzenecarboxylate
METHYL 2-METHANESULFINYLBENZOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 362.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.3±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 51.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 74.09
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 74.09
Polar Surface Area: 63 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 153.0±5.0 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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000685 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):  2.652e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6028e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9013  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.4423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  0.0913 Pa (0.000685 mm Hg)
  Log Koa (Koawin est  ): 8.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4123 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.21
      Log Koc:  1.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+007  hours   (5.384E+005 days)
    Half-Life from Model Lake :  1.41E+008  hours   (5.873E+006 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       0.00148         4.18         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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