ChemSpider 2D Image | N~2~-(3-Chlorophenyl)-N-cyclohexyl-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide | C21H25ClN2O4S


  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1019953

More details:

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

Acetamide, 2-[(3-chlorophenyl)[(4-methoxyphenyl)sulfonyl]amino]-N-cyclohexyl- [ACD/Index Name]
N2-(3-Chlorophenyl)-N-cyclohexyl-N2-[(4-methoxyphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(3-Chlorophényl)-N-cyclohexyl-N2-[(4-méthoxyphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N2-(3-Chlorphenyl)-N-cyclohexyl-N2-[(4-methoxyphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
664319-49-7 [RN]

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

AH-487/41804397 [DBID]
ZINC00982868 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 114.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.20
    ACD/KOC (pH 5.5): 3402.97
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 603.20
    ACD/KOC (pH 7.4): 3402.97
    Polar Surface Area: 84 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 325.7±5.0 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) =  4.65
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  600.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
        Subcooled liquid VP: 7.07E-011 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):  0.1941
           log Kow used: 4.65 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.47834 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.53E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.687E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.65  (KowWin est)
      Log Kaw used:  -9.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.635
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6992
       Biowin2 (Non-Linear Model)     :   0.4324
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9146  (months      )
       Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0331
       Biowin6 (MITI Non-Linear Model):   0.0036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3337
     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):  9.43E-009 Pa (7.07E-011 mm Hg)
      Log Koa (Koawin est  ): 14.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  318 
           Octanol/air (Koa) model:  106 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.2751 E-12 cm3/molecule-sec
          Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.835 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8604
          Log Koc:  3.935 
     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 = 2.877 (BCF = 753.7)
           log Kow used: 4.65 (estimated)
     Volatilization from Water:
        Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.837E+008  hours   (2.016E+007 days)
        Half-Life from Model Lake : 5.277E+009  hours   (2.199E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              63.62  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.05  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       0.0691          5.67         1000       
       Water     9.31            1.44e+003    1000       
       Soil      77.6            2.88e+003    1000       
       Sediment  13              1.3e+004     0          
         Persistence Time: 2.35e+003 hr

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