ChemSpider 2D Image | 2-{[2-(4-Methylphenoxy)propanoyl]amino}-N-(2-phenylethyl)benzamide | C25H26N2O3

2-{[2-(4-Methylphenoxy)propanoyl]amino}-N-(2-phenylethyl)benzamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID4111315

More details:

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

2-{[2-(4-Methylphenoxy)propanoyl]amino}-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-{[2-(4-Methylphenoxy)propanoyl]amino}-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
2-{[2-(4-Méthylphénoxy)propanoyl]amino}-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-(4-methylphenoxy)-1-oxopropyl]amino]-N-(2-phenylethyl)- [ACD/Index Name]
2-(4-methylphenoxy)-N-{2-[N-(2-phenylethyl)carbamoyl]phenyl}propanamide
2-[2-(4-METHYLPHENOXY)PROPANAMIDO]-N-(2-PHENYLETHYL)BENZAMIDE
2-[2-(4-methylphenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
2-{[2-(4-methylphenoxy)propanoyl]amino}-N-phenethylbenzamide
MFCD05871505
N-Phenethyl-2-(2-p-tolyloxy-propionylamino)-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: 662.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.7±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1435.46
    ACD/KOC (pH 5.5): 6329.56
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1435.46
    ACD/KOC (pH 7.4): 6329.54
    Polar Surface Area: 67 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 341.6±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  0.03148
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3456
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8571
 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):  1.3E-009 Pa (9.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  9.33E+004 
   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 =  63.4256 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 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    :  6.18E+004
      Log Koc:  4.791 

 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 = 3.783 (BCF = 6074)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+010  hours   (1.152E+009 days)
    Half-Life from Model Lake : 3.015E+011  hours   (1.256E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0141          4.05         1000       
   Water     3.11            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

    Click to predict properties on the Chemicalize site


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