ChemSpider 2D Image | N-[1,2-Dihydro-5-acenaphthylenyl(phenyl)methyl]-3-phenylpropanamide | C28H25NO

N-[1,2-Dihydro-5-acenaphthylenyl(phenyl)methyl]-3-phenylpropanamide

  • Molecular FormulaC28H25NO
  • Average mass391.504 Da
  • Monoisotopic mass391.193604 Da
  • ChemSpider ID3490578

More details:

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

Benzenepropanamide, N-[(1,2-dihydro-5-acenaphthylenyl)phenylmethyl]- [ACD/Index Name]
N-[1,2-Dihydro-5-acenaphthylenyl(phenyl)methyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-[1,2-Dihydro-5-acenaphthylenyl(phenyl)methyl]-3-phenylpropanamide [ACD/IUPAC Name]
N-[1,2-Dihydro-5-acénaphtylényl(phényl)méthyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
667895-47-8 [RN]
AC1N7RZQ
AGN-PC-0K9DVB
AKOS005715417
JLZKZNUUWLPRQE-UHFFFAOYSA-N
MCULE-8907173548
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-518/41736234 [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: 663.7±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 396.8±16.2 °C
    Index of Refraction: 1.665
    Molar Refractivity: 123.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19542.60
    ACD/KOC (pH 5.5): 41027.16
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19542.60
    ACD/KOC (pH 7.4): 41027.16
    Polar Surface Area: 29 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 331.2±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.19E-010 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):  0.002383
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0822
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2489  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1894
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9201
 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):  6.92E-008 Pa (5.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.4 
       Octanol/air (Koa) model:  507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.9864 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.100 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.662498 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.607 Min
   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    :  2.17E+007
      Log Koc:  7.336 

 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 = 4.516 (BCF = 3.279e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+006  hours   (2.514E+005 days)
    Half-Life from Model Lake : 6.582E+007  hours   (2.743E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00355         0.349        1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


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