ChemSpider 2D Image | 4-Chloro-N-{2-[(4-methylphenyl)amino]cyclohexyl}benzenesulfonamide | C19H23ClN2O2S

4-Chloro-N-{2-[(4-methylphenyl)amino]cyclohexyl}benzenesulfonamide

  • Molecular FormulaC19H23ClN2O2S
  • Average mass378.916 Da
  • Monoisotopic mass378.116882 Da
  • ChemSpider ID2185899

More details:

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

4-Chlor-N-{2-[(4-methylphenyl)amino]cyclohexyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-{2-[(4-methylphenyl)amino]cyclohexyl}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{2-[(4-méthylphényl)amino]cyclohexyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[2-[(4-methylphenyl)amino]cyclohexyl]- [ACD/Index Name]
432008-37-2 [RN]
4-chloro-N-(2-(p-tolylamino)cyclohexyl)benzenesulfonamide
4-chloro-N-[2-(4-methylanilino)cyclohexyl]benzenesulfonamide
4-CHLORO-N-{2-[(4-METHYLPHENYL)AMINO]CYCLOHEXYL}BENZENE-1-SULFONAMIDE

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

MLS000574708 [DBID]
SMR000196137 [DBID]
ZINC01161269 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.3±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1378.42
    ACD/KOC (pH 5.5): 5594.35
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1911.77
    ACD/KOC (pH 7.4): 7758.95
    Polar Surface Area: 67 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 292.3±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.09E-008 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):  0.2154
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2057
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   2.9588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3557
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3804
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9655 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4464
      Log Koc:  3.650 

 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 = 3.161 (BCF = 1450)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+007  hours   (6.073E+005 days)
    Half-Life from Model Lake :  1.59E+008  hours   (6.625E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0096          2.27         1000       
   Water     6.67            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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