ChemSpider 2D Image | N-Acetylglycyl-N-cyclohexyl-N~2~-(4-methylphenyl)isovalinamide | C22H33N3O3

N-Acetylglycyl-N-cyclohexyl-N2-(4-methylphenyl)isovalinamide

  • Molecular FormulaC22H33N3O3
  • Average mass387.516 Da
  • Monoisotopic mass387.252197 Da
  • ChemSpider ID2874074

More details:

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

Isovalinamide, N-acetylglycyl-N-cyclohexyl-N2-(4-methylphenyl)- [ACD/Index Name]
N-Acetylglycyl-N-cyclohexyl-N2-(4-methylphenyl)isovalinamid [German] [ACD/IUPAC Name]
N-Acetylglycyl-N-cyclohexyl-N2-(4-methylphenyl)isovalinamide [ACD/IUPAC Name]
N-Acétylglycyl-N-cyclohexyl-N2-(4-méthylphényl)isovalinamide [French] [ACD/IUPAC Name]
2-(N-(2-acetamidoacetyl)-4-methylanilino)-N-cyclohexyl-2-methylbutanamide
2-[(2-Acetylamino-acetyl)-p-tolyl-amino]-N-cyclohexyl-2-methyl-butyramide
956262-16-1 [RN]
N-CYCLOHEXYL-2-[2-ACETAMIDO-N-(4-METHYLPHENYL)ACETAMIDO]-2-METHYLBUTANAMIDE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 639.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±29.6 °C
    Index of Refraction: 1.551
    Molar Refractivity: 110.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.39
    ACD/KOC (pH 5.5): 499.98
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.39
    ACD/KOC (pH 7.4): 499.98
    Polar Surface Area: 79 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 345.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-011 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):  16.44
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6322.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0642
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7026
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 14.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  81.1 
   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 =  52.7701 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 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    :  1.628E+004
      Log Koc:  4.212 

 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 = 1.416 (BCF = 26.08)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.771E+010  hours   (1.154E+009 days)
    Half-Life from Model Lake : 3.022E+011  hours   (1.259E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0104          4.86         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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