ChemSpider 2D Image | N-[(2-Chlorophenyl)sulfonyl]-2-methylpropanamide | C10H12ClNO3S

N-[(2-Chlorophenyl)sulfonyl]-2-methylpropanamide

  • Molecular FormulaC10H12ClNO3S
  • Average mass261.725 Da
  • Monoisotopic mass261.022644 Da
  • ChemSpider ID8191114

More details:

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

N-[(2-Chlorophenyl)sulfonyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[(2-Chlorophényl)sulfonyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-[(2-Chlorphenyl)sulfonyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[(2-chlorophenyl)sulfonyl]-2-methyl- [ACD/Index Name]
143105-06-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.542
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 41.12
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 72 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 199.0±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  518.9
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4405
   Biowin2 (Non-Linear Model)     :   0.0616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0773
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2729
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3091 E-12 cm3/molecule-sec
      Half-Life =     1.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.7
      Log Koc:  2.817 

 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 = 0.737 (BCF = 5.453)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.292E+005  hours   (2.205E+004 days)
    Half-Life from Model Lake : 5.773E+006  hours   (2.405E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0257          30.9         1000       
   Water     25.6            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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