ChemSpider 2D Image | 4-Methoxy-3-(4-morpholinylsulfonyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}benzamide | C24H37N3O5S

4-Methoxy-3-(4-morpholinylsulfonyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}benzamide

  • Molecular FormulaC24H37N3O5S
  • Average mass479.633 Da
  • Monoisotopic mass479.245392 Da
  • ChemSpider ID10940413

More details:

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

4-Methoxy-3-(4-morpholinylsulfonyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}benzamid [German] [ACD/IUPAC Name]
4-Methoxy-3-(4-morpholinylsulfonyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}benzamide [ACD/IUPAC Name]
4-Méthoxy-3-(4-morpholinylsulfonyl)-N-{[1-(1-pipéridinyl)cyclohexyl]méthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-3-(4-morpholinylsulfonyl)-N-[[1-(1-piperidinyl)cyclohexyl]methyl]- [ACD/Index Name]

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: 1.565
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 16.12
Polar Surface Area: 97 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 392.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-015  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  3.983
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1247
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0580
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2402
 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):  6.96E-010 Pa (5.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+003 
       Octanol/air (Koa) model:  4.03E+006 
   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 = 188.7222 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 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    :  4563
      Log Koc:  3.659 

 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 = 1.450 (BCF = 28.2)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+015  hours   (5.814E+013 days)
    Half-Life from Model Lake : 1.522E+016  hours   (6.342E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       7.36e-007       1.36         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

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