ChemSpider 2D Image | METHYL 4-(METHANESULFONYLMETHYL)BENZOATE | C10H12O4S

METHYL 4-(METHANESULFONYLMETHYL)BENZOATE

  • Molecular FormulaC10H12O4S
  • Average mass228.265 Da
  • Monoisotopic mass228.045624 Da
  • ChemSpider ID2082914

More details:

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

160446-22-0 [RN]
4-[(Méthylsulfonyl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(methylsulfonyl)methyl]-, methyl ester [ACD/Index Name]
METHYL 4-(METHANESULFONYLMETHYL)BENZOATE
Methyl 4-[(methylsulfonyl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(methylsulfonyl)methyl]benzoat [German] [ACD/IUPAC Name]
[160446-22-0] [RN]
4-(Methylsulfonylmethyl)benzoic acid methyl ester
4-Methanesulfonylmethylbenzoic acid methyl ester
Methyl 4-((methylsulfonyl)methyl)benzoate
More...

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

CDS1_000523 [DBID]
DivK1c_001563 [DBID]
Maybridge1_002811 [DBID]
ZINC00139147 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05657

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

Density: 1.3±0.1 g/cm3
Boiling Point: 427.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.3±26.8 °C
Index of Refraction: 1.530
Molar Refractivity: 55.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 68.97
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 68.97
Polar Surface Area: 69 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 181.2±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  1.316e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -6.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.2274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4597
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 7.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  5.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.000407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1202 E-12 cm3/molecule-sec
      Half-Life =     1.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100
      Log Koc:  2.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.483E-002  L/mol-sec
  Kb Half-Life at pH 8:     123.732  days   
  Kb Half-Life at pH 7:       3.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+005  hours   (1.134E+004 days)
    Half-Life from Model Lake : 2.969E+006  hours   (1.237E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0737          25.4         1000       
   Water     37.8            360          1000       
   Soil      62              720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


Advertisement