ChemSpider 2D Image | N-(2-Methoxybenzyl)-3,3-diphenylpropanamide | C23H23NO2

N-(2-Methoxybenzyl)-3,3-diphenylpropanamide

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID2001867

More details:

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

Benzenepropanamide, N-[(2-methoxyphenyl)methyl]-β-phenyl- [ACD/Index Name]
N-(2-Methoxybenzyl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
348611-80-3 [RN]
MFCD01196444
N-(2-Methoxy-benzyl)-3,3-diphenyl-propionamide
N-[(2-methoxyphenyl)methyl]-3,3-diphenylpropanamide

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

BIM-0029410.P001 [DBID]
CBMicro_029342 [DBID]
ZINC03615021 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 560.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.6±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 944.23
    ACD/KOC (pH 5.5): 4689.86
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 944.23
    ACD/KOC (pH 7.4): 4689.86
    Polar Surface Area: 38 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 309.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1.131
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2360
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5957
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0372 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.881E+005
      Log Koc:  5.838 

 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 = 2.696 (BCF = 496.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+009  hours   (4.489E+007 days)
    Half-Life from Model Lake : 1.175E+010  hours   (4.897E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000746        4.75         1000       
   Water     10.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.26            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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