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Search term: MF = 'C_{14}H_{12}ClNO_{3}S'
ChemSpider 2D Image | MFCD00031387 | C14H12ClNO3S

MFCD00031387

  • Molecular FormulaC14H12ClNO3S
  • Average mass309.768 Da
  • Monoisotopic mass309.022644 Da
  • ChemSpider ID616296

More details:

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

7114-20-7 [RN]
Methanesulfonamide, N-(2-benzoyl-4-chlorophenyl)- [ACD/Index Name]
MFCD00031387
N-(2-Benzoyl-4-chlorophenyl)methanesulfonamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorphenyl)methansulfonamid [German] [ACD/IUPAC Name]
5-chloro-2-[(methylsulfonyl)amino]phenyl phenyl ketone
N-[4-chloro-2-(phenylcarbonyl)phenyl]methanesulfonamide

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

ChemDiv3_000787 [DBID]
EU-0035922 [DBID]
ZINC00093575 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 255.59
    ACD/KOC (pH 5.5): 1809.36
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 47.80
    ACD/KOC (pH 7.4): 338.36
    Polar Surface Area: 72 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 220.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-007 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):  30.28
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  290.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.908E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5526
   Biowin2 (Non-Linear Model)     :   0.1131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0194
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5829
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 10.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1920 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  477.3
      Log Koc:  2.679 

 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 = 0.760 (BCF = 5.752)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.313E+006  hours   (1.381E+005 days)
    Half-Life from Model Lake : 3.615E+007  hours   (1.506E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00516         18.1         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.288           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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