ChemSpider 2D Image | N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)butanoyl]amino}benzamide | C25H32N2O3

N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)butanoyl]amino}benzamide

  • Molecular FormulaC25H32N2O3
  • Average mass408.533 Da
  • Monoisotopic mass408.241302 Da
  • ChemSpider ID4120450

More details:

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

Benzamide, N-cyclohexyl-N-methyl-2-[[2-(2-methylphenoxy)-1-oxobutyl]amino]- [ACD/Index Name]
N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)butanoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)butanoyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-2-{[2-(2-méthylphénoxy)butanoyl]amino}benzamide [French] [ACD/IUPAC Name]
875189-90-5 [RN]
MFCD05876257
N-[2-(N-cyclohexyl-N-methylcarbamoyl)phenyl]-2-(2-methylphenoxy)butanamide
N-Cyclohexyl-N-methyl-2-(2-o-tolyloxy-butyrylamino)-benzamide
N-CYCLOHEXYL-N-METHYL-2-[2-(2-METHYLPHENOXY)BUTANAMIDO]BENZAMIDE
N-cyclohexyl-N-methyl-2-[2-(2-methylphenoxy)butanoylamino]benzamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 622.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.2±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 119.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5164.62
    ACD/KOC (pH 5.5): 15826.49
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5164.61
    ACD/KOC (pH 7.4): 15826.48
    Polar Surface Area: 59 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 49.2±5.0 dyne/cm
    Molar Volume: 357.4±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.02437
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0549  (months      )
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1165
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  2.32E+003 
   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 =  87.1989 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 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    :  9112
      Log Koc:  3.960 

 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 = 3.850 (BCF = 7077)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.635E+008  hours   (2.348E+007 days)
    Half-Life from Model Lake : 6.148E+009  hours   (2.562E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0185          2.94         1000       
   Water     2.98            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

    Click to predict properties on the Chemicalize site


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