ChemSpider 2D Image | Methylsulfonylacetophenone | C9H10O3S

Methylsulfonylacetophenone

  • Molecular FormulaC9H10O3S
  • Average mass198.239 Da
  • Monoisotopic mass198.035065 Da
  • ChemSpider ID18336

More details:

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

2-(Methylsulfonyl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(Methylsulfonyl)-1-phenylethanone [ACD/IUPAC Name]
2-(Méthylsulfonyl)-1-phényléthanone [French] [ACD/IUPAC Name]
2-(Methylsulfonyl)acetophenone
3708-04-1 [RN]
Ethanone, 2- (methylsulfonyl)-1-phenyl-
Ethanone, 2-(methylsulfonyl)-1-phenyl- [ACD/Index Name]
Methylsulfonylacetophenone
(α-)-2-METHYL SULFONYL ACETOPHENONE
[3708-04-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00025078 [DBID]
01.04.3708 [DBID]
3708/4/1 0:00:00 [DBID]
BRN 2047890 [DBID]
CCRIS 4693 [DBID]
NCI60_004252 [DBID]
NSC 137561 [DBID]
NSC 2736 [DBID]
NSC 51601 [DBID]
NSC137561 [DBID]
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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: 407.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 263.7±16.7 °C
Index of Refraction: 1.538
Molar Refractivity: 49.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 43.01
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 43.01
Polar Surface Area: 60 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 158.5±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):  324.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000514 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):  1.897e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7881
   Biowin2 (Non-Linear Model)     :   0.8234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.2118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1316
 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):  0.0685 Pa (0.000514 mm Hg)
  Log Koa (Koawin est  ): 7.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3022 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.79
      Log Koc:  1.566 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.92E+005  hours   (4.133E+004 days)
    Half-Life from Model Lake : 1.082E+007  hours   (4.509E+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       0.0192          30.9         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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