ChemSpider 2D Image | N-(4-Chlorophenyl)-5-[(cyclohexylcarbamoyl)amino]-2-(4-morpholinyl)benzenesulfonamide | C23H29ClN4O4S

N-(4-Chlorophenyl)-5-[(cyclohexylcarbamoyl)amino]-2-(4-morpholinyl)benzenesulfonamide

  • Molecular FormulaC23H29ClN4O4S
  • Average mass493.019 Da
  • Monoisotopic mass492.159790 Da
  • ChemSpider ID3985552

More details:






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

Benzenesulfonamide, N-(4-chlorophenyl)-5-[[(cyclohexylamino)carbonyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-5-[(cyclohexylcarbamoyl)amino]-2-(4-morpholinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-5-[(cyclohexylcarbamoyl)amino]-2-(4-morpholinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-5-[(cyclohexylcarbamoyl)amino]-2-(4-morpholinyl)benzolsulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 425.90
ACD/KOC (pH 5.5): 2608.28
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 393.03
ACD/KOC (pH 7.4): 2406.97
Polar Surface Area: 108 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 353.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-015  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.1103
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -15.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2222
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6733  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6070
 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):  2.73E-010 Pa (2.05E-012 mm Hg)
  Log Koa (Koawin est  ): 20.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  7.08E+007 
   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 = 158.7061 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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    :  1.399E+004
      Log Koc:  4.146 

 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 = 2.778 (BCF = 599.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.626E+014  hours   (1.928E+013 days)
    Half-Life from Model Lake : 5.047E+015  hours   (2.103E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       4.02e-006       1.62         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.6e+003 hr




                    

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