ChemSpider 2D Image | N-(Cyclohexylcarbamoyl)-3-isothiocyanato-4-methylbenzenesulfonamide | C15H19N3O3S2

N-(Cyclohexylcarbamoyl)-3-isothiocyanato-4-methylbenzenesulfonamide

  • Molecular FormulaC15H19N3O3S2
  • Average mass353.460 Da
  • Monoisotopic mass353.086792 Da
  • ChemSpider ID2285621

More details:






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

Benzenesulfonamide, N-[(cyclohexylamino)carbonyl]-3-isothiocyanato-4-methyl- [ACD/Index Name]
N-(Cyclohexylcarbamoyl)-3-isothiocyanato-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)-3-isothiocyanato-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(Cyclohexylcarbamoyl)-3-isothiocyanato-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
70324-56-0 [RN]
Benzenesulfonamide, N-((cyclohexylamino)carbonyl)-3-isothiocyanato-4-methyl-
Metahexamide-isothiocyanate
N-((Cyclohexylamino)carbonyl)-3-isothiocyanato-4-methylbenzenesulfonamide

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: 1.649
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 33.41
ACD/KOC (pH 5.5): 212.26
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 27.76
Polar Surface Area: 128 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 256.6±7.0 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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-009 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):  0.7848
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6339
   Biowin2 (Non-Linear Model)     :   0.1926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3826
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 13.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  7.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4287 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.5
      Log Koc:  2.685 

 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 = 2.795 (BCF = 623.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.862E+007  hours   (1.609E+006 days)
    Half-Life from Model Lake : 4.213E+008  hours   (1.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0438          11.4         1000       
   Water     10.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  8.6             8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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