ChemSpider 2D Image | N-(2-Benzoyl-4-methylphenyl)-N~2~,N~2~-diethylglycinamide | C20H24N2O2

N-(2-Benzoyl-4-methylphenyl)-N2,N2-diethylglycinamide

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID825908

More details:

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

Acetamide, N-(2-benzoyl-4-methylphenyl)-2-(diethylamino)- [ACD/Index Name]
N-(2-Benzoyl-4-methylphenyl)-N2,N2-diethylglycinamid [German] [ACD/IUPAC Name]
N-(2-Benzoyl-4-methylphenyl)-N2,N2-diethylglycinamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-méthylphényl)-N2,N2-diéthylglycinamide [French] [ACD/IUPAC Name]
438483-95-5 [RN]
AC1LI8UR
AGN-PC-0JYG9N
CHEMBL1346108
HMS2803F06
MLS000768127
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 525.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.5±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 12.96
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 89.38
    ACD/KOC (pH 7.4): 624.85
    Polar Surface Area: 49 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 290.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-008 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):  2.526
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.368E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.6886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.2112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1967
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0103 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3579
      Log Koc:  3.554 

 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 = 1.654 (BCF = 45.13)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+010  hours   (1.027E+009 days)
    Half-Life from Model Lake : 2.688E+011  hours   (1.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       6.27e-006       2.42         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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