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

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

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID876136

More details:

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

Cyclohexanecarboxamide, N-[[[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-({4-[Benzyl(méthyl)sulfamoyl]phényl}carbamothioyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
3-{4-[BENZYL(METHYL)SULFAMOYL]PHENYL}-1-CYCLOHEXANECARBONYLTHIOUREA
642978-15-2 [RN]
cyclohexyl-N-{[(4-{[methylbenzylamino]sulfonyl}phenyl)amino]thioxomethyl}carboxamide
MBSMDLKJGIFUQK-UHFFFAOYSA-N
MFCD03589534
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41574984 [DBID]
MLS000579875 [DBID]
SMR000199114 [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: 1.639
    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: 4.84
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 293.15
    ACD/KOC (pH 5.5): 2030.17
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 290.69
    ACD/KOC (pH 7.4): 2013.18
    Polar Surface Area: 119 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 341.6±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) =  4.60

 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):  0.187
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.793
      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)    :  -0.2305
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5879
 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  ): 16.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+003 
       Octanol/air (Koa) model:  1.52E+004 
   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 =  44.8174 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.864 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    :  2.637E+004
      Log Koc:  4.421 

 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 = 2.843 (BCF = 696)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.872E+010  hours   (3.28E+009 days)
    Half-Life from Model Lake : 8.588E+011  hours   (3.578E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0175          5.73         1000       
   Water     7.95            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  9.89            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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