ChemSpider 2D Image | N-Benzyl-4-[(cyclohexylcarbamoyl)amino]-N-methylbenzenesulfonamide | C21H27N3O3S

N-Benzyl-4-[(cyclohexylcarbamoyl)amino]-N-methylbenzenesulfonamide

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID3199801

More details:






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

Benzenesulfonamide, 4-[[(cyclohexylamino)carbonyl]amino]-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-[(cyclohexylcarbamoyl)amino]-N-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-[(cyclohexylcarbamoyl)amino]-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-[(cyclohexylcarbamoyl)amino]-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(cyclohexylamino)-N-(4-{[methylbenzylamino]sulfonyl}phenyl)carboxamide
1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-cyclohexylurea
3-{4-[BENZYL(METHYL)SULFAMOYL]PHENYL}-1-CYCLOHEXYLUREA
671793-51-4 [RN]
c21h27n3o3s
MFCD03904806
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.95
ACD/KOC (pH 5.5): 3613.41
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.95
ACD/KOC (pH 7.4): 3613.39
Polar Surface Area: 87 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 316.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.45E-010 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):  0.7695
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55184 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 :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.2903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3526
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4521
 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):  5.93E-008 Pa (4.45E-010 mm Hg)
  Log Koa (Koawin est  ): 16.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.6 
       Octanol/air (Koa) model:  3.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0150 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 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    :  1.271E+004
      Log Koc:  4.104 

 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 = 2.537 (BCF = 344.5)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.789E+010  hours   (1.995E+009 days)
    Half-Life from Model Lake : 5.224E+011  hours   (2.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000569        5.83         1000       
   Water     10.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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