ChemSpider 2D Image | N-[4-(Cyclohexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide | C20H23N3O6S

N-[4-(Cyclohexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

  • Molecular FormulaC20H23N3O6S
  • Average mass433.478 Da
  • Monoisotopic mass433.130768 Da
  • ChemSpider ID1665298

More details:

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

Benzamide, N-[4-[(cyclohexylamino)sulfonyl]phenyl]-4-methoxy-3-nitro- [ACD/Index Name]
N-[4-(Cyclohexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Cyclohexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Cyclohexylsulfamoyl)phényl]-4-méthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
827617-31-2 [RN]
MFCD06005587
N-(4-Cyclohexylsulfamoyl-phenyl)-4-methoxy-3-nitro-benzamide
N-{4-[(cyclohexylamino)sulfonyl]phenyl}(4-methoxy-3-nitrophenyl)carboxamide
N-{4-[(cyclohexylamino)sulfonyl]phenyl}-4-methoxy-3-nitrobenzamide

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

ZINC02874542 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.52
    ACD/KOC (pH 5.5): 1429.26
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.48
    ACD/KOC (pH 7.4): 1428.92
    Polar Surface Area: 139 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 310.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.13E-012 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):  0.1318
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5782
   Biowin2 (Non-Linear Model)     :   0.3283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9593  (months      )
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0760
 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):  1.08E-009 Pa (8.13E-012 mm Hg)
  Log Koa (Koawin est  ): 18.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  1.73E+006 
   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 =  40.2952 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 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    :  1784
      Log Koc:  3.251 

 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 = 2.697 (BCF = 497.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+013  hours   (5.694E+011 days)
    Half-Life from Model Lake : 1.491E+014  hours   (6.212E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       8.55e-005       6.37         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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