ChemSpider 2D Image | N-(Cyclohexylmethyl)-3-(1-piperidinylsulfonyl)benzamide | C19H28N2O3S

N-(Cyclohexylmethyl)-3-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC19H28N2O3S
  • Average mass364.502 Da
  • Monoisotopic mass364.182068 Da
  • ChemSpider ID2001177

More details:

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

Benzamide, N-(cyclohexylmethyl)-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-(Cyclohexylmethyl)-3-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(Cyclohexylmethyl)-3-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(Cyclohexylméthyl)-3-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]

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

ZINC03612778 [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: 1.559
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.78
ACD/KOC (pH 5.5): 2452.84
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.78
ACD/KOC (pH 7.4): 2452.84
Polar Surface Area: 75 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 307.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.9196
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.676E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7842
   Biowin2 (Non-Linear Model)     :   0.6281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0464
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2482
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8727 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.706E+004
      Log Koc:  4.569 

 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 = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+008  hours   (1.019E+007 days)
    Half-Life from Model Lake : 2.668E+009  hours   (1.112E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0176          5.48         1000       
   Water     10.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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