ChemSpider 2D Image | N-({4-[Ethyl(phenyl)sulfamoyl]phenyl}carbamothioyl)cyclohexanecarboxamide | C22H27N3O3S2

N-({4-[Ethyl(phenyl)sulfamoyl]phenyl}carbamothioyl)cyclohexanecarboxamide

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID876545

More details:

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

Cyclohexanecarboxamide, N-[[[4-[(ethylphenylamino)sulfonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-({4-[Ethyl(phenyl)sulfamoyl]phenyl}carbamothioyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-({4-[Ethyl(phenyl)sulfamoyl]phenyl}carbamothioyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-({4-[Éthyl(phényl)sulfamoyl]phényl}carbamothioyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-CYCLOHEXANECARBONYL-3-{4-[ETHYL(PHENYL)SULFAMOYL]PHENYL}THIOUREA
4-({[(cyclohexylcarbonyl)amino]carbothioyl}amino)-N-ethyl-N-phenylbenzenesulfonamide
4-(3-Cyclohexanecarbonyl-thioureido)-N-ethyl-N-phenyl-benzenesulfonamide
587843-05-8 [RN]
AC1LKB6V
AGN-PC-0JZEGU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41921653 [DBID]
ZINC00676974 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 122.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.23
    ACD/KOC (pH 5.5): 1329.22
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 160.47
    ACD/KOC (pH 7.4): 1314.83
    Polar Surface Area: 119 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 339.5±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-015  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.03092
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0838
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1280  (months      )
   Biowin4 (Primary Survey Model) :   3.6206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1254
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5546
 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):  7.52E-010 Pa (5.64E-012 mm Hg)
  Log Koa (Koawin est  ): 16.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+003 
       Octanol/air (Koa) model:  3.29E+003 
   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 =  51.2913 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 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    :  3.753E+004
      Log Koc:  4.574 

 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 = 3.547 (BCF = 3527)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+009  hours   (8.526E+007 days)
    Half-Life from Model Lake : 2.232E+010  hours   (9.301E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0536          5            1000       
   Water     4.92            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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