ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfonyl]-1-phenylethanone | C14H11ClO3S

2-[(4-Chlorophenyl)sulfonyl]-1-phenylethanone

  • Molecular FormulaC14H11ClO3S
  • Average mass294.753 Da
  • Monoisotopic mass294.011749 Da
  • ChemSpider ID207621

More details:

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

2-(4-Chloro-benzenesulfonyl)-1-phenyl-ethanone
2-[(4-Chlorophenyl)sulfonyl]-1-phenylethanone [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfonyl]-1-phényléthanone [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfonyl]-1-phenylethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[(4-chlorophenyl)sulfonyl]-1-phenyl- [ACD/Index Name]
2-(4-chlorophenyl)sulfonyl-1-phenylethanone
2-(4-CHLOROPHENYL)SULFONYL-1-PHENYL-ETHANONE
36603-45-9 [RN]
41287-24-5 [RN]
MFCD00045206

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

BAS 00228452 [DBID]
EU-0067376 [DBID]
NSC41568 [DBID]
ZINC00241702 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.91
ACD/KOC (pH 5.5): 742.49
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.91
ACD/KOC (pH 7.4): 742.49
Polar Surface Area: 60 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 219.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  59.23
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.905E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5597
   Biowin2 (Non-Linear Model)     :   0.1363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0825
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5728
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5346 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1447
      Log Koc:  3.160 

 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 = 0.576 (BCF = 3.769)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+006  hours   (3.405E+005 days)
    Half-Life from Model Lake : 8.915E+007  hours   (3.715E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00128         34.1         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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