ChemSpider 2D Image | N-Cyclohexyl-3-(diethylsulfamoyl)-4-methylbenzamide | C18H28N2O3S

N-Cyclohexyl-3-(diethylsulfamoyl)-4-methylbenzamide

  • Molecular FormulaC18H28N2O3S
  • Average mass352.491 Da
  • Monoisotopic mass352.182068 Da
  • ChemSpider ID1153350

More details:

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

Benzamide, N-cyclohexyl-3-[(diethylamino)sulfonyl]-4-methyl- [ACD/Index Name]
N-Cyclohexyl-3-(diethylsulfamoyl)-4-methylbenzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-3-(diethylsulfamoyl)-4-methylbenzamide [ACD/IUPAC Name]
N-Cyclohexyl-3-(diéthylsulfamoyl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-cyclohexyl-3-[(diethylamino)sulfonyl]-4-methylbenzamide

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

BIM-0018460.P001 [DBID]
CBMicro_018313 [DBID]
EU-0000665 [DBID]
MLS000106255 [DBID]
SMR000103224 [DBID]
ZINC01230383 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.22
ACD/KOC (pH 5.5): 2427.21
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.22
ACD/KOC (pH 7.4): 2427.21
Polar Surface Area: 75 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 298.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-011  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  2.051
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.7810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0576
 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):  1.1E-006 Pa (8.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4339 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3252
      Log Koc:  3.512 

 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 = 2.424 (BCF = 265.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+008  hours   (7.057E+006 days)
    Half-Life from Model Lake : 1.848E+009  hours   (7.699E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0071          5.91         1000       
   Water     11              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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