ChemSpider 2D Image | N-(1-Naphthyl)-3-oxo-3-phenylpropanamide | C19H15NO2

N-(1-Naphthyl)-3-oxo-3-phenylpropanamide

  • Molecular FormulaC19H15NO2
  • Average mass289.328 Da
  • Monoisotopic mass289.110291 Da
  • ChemSpider ID79972

More details:

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

20653-04-7 [RN]
Benzenepropanamide, N-1-naphthalenyl-β-oxo- [ACD/Index Name]
N-(1-Naphthyl)-3-oxo-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-3-oxo-3-phenylpropanamide [ACD/IUPAC Name]
N-(1-Naphtyl)-3-oxo-3-phénylpropanamide [French] [ACD/IUPAC Name]
N-1-Naphthalenyl-β-oxobenzenepropanamide
[20653-04-7] [RN]
Benzenepropanamide, N-1-naphthalenyl-β-oxo-
MFCD11974641 [MDL number]
N-(Naphthalen-1-yl)-3-oxo-3-phenylpropanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 216.0±25.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.71
    ACD/KOC (pH 5.5): 2401.29
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 353.82
    ACD/KOC (pH 7.4): 2291.86
    Polar Surface Area: 46 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 232.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-010  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  4.531
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -11.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0247
 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):  4.83E-006 Pa (3.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.622 
       Octanol/air (Koa) model:  920 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8507 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+004
      Log Koc:  4.274 

 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 = 1.611 (BCF = 40.84)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+010  hours   (5.174E+008 days)
    Half-Life from Model Lake : 1.355E+011  hours   (5.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       2.01e-005       1.84         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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