ChemSpider 2D Image | 1-[4-(Ethylsulfonyl)phenyl]ethanone | C10H12O3S

1-[4-(Ethylsulfonyl)phenyl]ethanone

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID12288022

More details:

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

1-[4-(ethanesulfonyl)phenyl]ethan-1-one
1-[4-(ETHANESULFONYL)PHENYL]ETHANONE
1-[4-(Ethylsulfonyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Ethylsulfonyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(Éthylsulfonyl)phényl]éthanone [French] [ACD/IUPAC Name]
99186-50-2 [RN]
Ethanone, 1-[4-(ethylsulfonyl)phenyl]- [ACD/Index Name]
[99186-50-2] [RN]
1-(4-(ethylsulfonyl)phenyl)ethanone
1-(4-ethanesulfonyl-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02261886 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 243.1±18.3 °C
Index of Refraction: 1.517
Molar Refractivity: 54.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 76.94
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.94
Polar Surface Area: 60 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 179.2±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  8919
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.3873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.1395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0707
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 7.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.000853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9345 E-12 cm3/molecule-sec
      Half-Life =     1.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.33
      Log Koc:  1.822 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+005  hours   (1.177E+004 days)
    Half-Life from Model Lake : 3.081E+006  hours   (1.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.04            32.4         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1e+003 hr

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