ChemSpider 2D Image | N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)propanoyl]amino}benzamide | C24H30N2O3

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

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID4120449

More details:

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

Benzamide, N-cyclohexyl-N-methyl-2-[[2-(2-methylphenoxy)-1-oxopropyl]amino]- [ACD/Index Name]
N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)propanoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-2-{[2-(2-methylphenoxy)propanoyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-2-{[2-(2-méthylphénoxy)propanoyl]amino}benzamide [French] [ACD/IUPAC Name]
875189-84-7 [RN]
MFCD05876256
N-[2-(N-cyclohexyl-N-methylcarbamoyl)phenyl]-2-(2-methylphenoxy)propanamide
N-Cyclohexyl-N-methyl-2-(2-o-tolyloxy-propionylamino)-benzamide
N-CYCLOHEXYL-N-METHYL-2-[2-(2-METHYLPHENOXY)PROPANAMIDO]BENZAMIDE
N-cyclohexyl-N-methyl-2-[2-(2-methylphenoxy)propanoylamino]benzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.3±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2408.45
    ACD/KOC (pH 5.5): 9167.33
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2408.44
    ACD/KOC (pH 7.4): 9167.32
    Polar Surface Area: 59 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 341.3±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.07819
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1666
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0859  (months      )
   Biowin4 (Primary Survey Model) :   3.6980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1425
 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):  5.24E-008 Pa (3.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.3 
       Octanol/air (Koa) model:  1E+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 =  81.8780 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 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    :  4716
      Log Koc:  3.674 

 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 = 3.472 (BCF = 2963)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.36E+008  hours   (3.067E+007 days)
    Half-Life from Model Lake : 8.029E+009  hours   (3.346E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0135          3.13         1000       
   Water     4.8             1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  35.2            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

    Click to predict properties on the Chemicalize site


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