ChemSpider 2D Image | 1-(p-tolylsulfonyl)-2-propanone | C10H12O3S

1-(p-tolylsulfonyl)-2-propanone

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID71647

More details:

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

1-(4-methylbenzenesulfonyl)propan-2-one
1-(p-tolylsulfonyl)-2-propanone
1-[(4-Methylphenyl)sulfonyl]-2-propanone
1-[(4-Methylphenyl)sulfonyl]aceton [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]acetone [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]acétone [French] [ACD/IUPAC Name]
1-[(4-methylphenyl)sulfonyl]propan-2-one
2-Propanone, 1-(p-tolylsulfonyl)-
2-Propanone, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
5366-49-4 [RN]
More...

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

MFCD00026240 [DBID]
CCRIS 4693 [DBID]
Maybridge1_000204 [DBID]
ZINC00067337 [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: 379.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 229.0±20.6 °C
Index of Refraction: 1.522
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: 0.27
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.13
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.13
Polar Surface Area: 60 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 177.6±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) =  0.39

 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):  1.747e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.923E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -7.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.5296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.1777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3629
 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  ): 7.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7902 E-12 cm3/molecule-sec
      Half-Life =     1.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.903 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    :  62.02
      Log Koc:  1.793 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.212E+005  hours   (3.838E+004 days)
    Half-Life from Model Lake : 1.005E+007  hours   (4.187E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0127          37.8         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 990 hr

Click to predict properties on the Chemicalize site


Advertisement