ChemSpider 2D Image | 3,3-Diphenyl-N-(3-pyridinyl)propanamide | C20H18N2O

3,3-Diphenyl-N-(3-pyridinyl)propanamide

  • Molecular FormulaC20H18N2O
  • Average mass302.370 Da
  • Monoisotopic mass302.141907 Da
  • ChemSpider ID582758

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

3,3-Diphenyl-N-(3-pyridinyl)propanamid [German] [ACD/IUPAC Name]
3,3-Diphenyl-N-(3-pyridinyl)propanamide [ACD/IUPAC Name]
3,3-Diphényl-N-(3-pyridinyl)propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, β-phenyl-N-3-pyridinyl- [ACD/Index Name]
3,3-diphenyl-N-(3-pyridyl)propanamide
3,3-diphenyl-N-(pyridin-3-yl)propanamide
3,3-diphenyl-N-3-pyridinylpropanamide
3,3-diphenyl-N-pyridin-3-ylpropanamide
3,3-Diphenyl-N-pyridin-3-yl-propionamide
5691-92-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12888298 [DBID]
BAS 00856308 [DBID]
BIM-0028440.P001 [DBID]
CBMicro_028470 [DBID]
ZINC00030155 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 530.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 622.77
    ACD/KOC (pH 5.5): 3332.01
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 725.32
    ACD/KOC (pH 7.4): 3880.71
    Polar Surface Area: 42 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 256.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-010  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  6.904
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.864E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2317  (months      )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0604
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0458
 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):  9.11E-006 Pa (6.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  530 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0356 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+005
      Log Koc:  5.058 

 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 = 2.218 (BCF = 165.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+010  hours   (6.069E+008 days)
    Half-Life from Model Lake : 1.589E+011  hours   (6.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       6.14e-006       12.8         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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