ChemSpider 2D Image | 3-(Methylsulfonyl)benzaldehyde | C8H8O3S

3-(Methylsulfonyl)benzaldehyde

  • Molecular FormulaC8H8O3S
  • Average mass184.212 Da
  • Monoisotopic mass184.019409 Da
  • ChemSpider ID11440668

More details:

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

3-(Methylsulfonyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(Methylsulfonyl)benzaldehyde [ACD/IUPAC Name]
3-(Méthylsulfonyl)benzaldéhyde [French] [ACD/IUPAC Name]
43114-43-8 [RN]
Benzaldehyde, 3-(methylsulfonyl)- [ACD/Index Name]
MFCD11052329 [MDL number]
[43114-43-8] [RN]
3-(Methanesulfonyl)benzaldehyde
3-(Methylsulfonyl)benzaldehyde|3-Formylphenyl methyl sulfone
3-(Methylsulphonyl)benzaldehyde
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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: 384.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 248.4±18.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 45.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 38.85
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.85
    Polar Surface Area: 60 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 142.9±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  3.028e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -6.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9445
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6088
   Biowin6 (MITI Non-Linear Model):   0.6110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4974
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 7.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  3.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.000294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1502 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.61
      Log Koc:  1.373 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.555E+005  hours   (1.065E+004 days)
    Half-Life from Model Lake : 2.788E+006  hours   (1.161E+005 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       0.0697          14.1         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 570 hr

    Click to predict properties on the Chemicalize site


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