ChemSpider 2D Image | N-(1,2-dihydroacenaphthylen-5-yl)-3-(2-oxochromen-3-yl)benzamide | C28H19NO3

N-(1,2-dihydroacenaphthylen-5-yl)-3-(2-oxochromen-3-yl)benzamide

  • Molecular FormulaC28H19NO3
  • Average mass417.455 Da
  • Monoisotopic mass417.136505 Da
  • ChemSpider ID1438694

More details:

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

Benzamide, N-(1,2-dihydro-5-acenaphthylenyl)-3-(2-oxo-2H-1-benzopyran-3-yl)- [ACD/Index Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-3-(2-oxo-2H-chromen-3-yl)benzamid [German] [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-3-(2-oxo-2H-chromen-3-yl)benzamide [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acénaphtylényl)-3-(2-oxo-2H-chromén-3-yl)benzamide [French] [ACD/IUPAC Name]
N-(1,2-dihydroacenaphthylen-5-yl)-3-(2-oxo-2H-chromen-3-yl)benzamide
N-(1,2-dihydroacenaphthylen-5-yl)-3-(2-oxochromen-3-yl)benzamide
637304-04-2 [RN]
N-Acenaphthen-5-yl-3-(2-oxo-2H-chromen-3-yl)-benzamide

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

ZINC02221818 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±31.5 °C
    Index of Refraction: 1.754
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10573.42
    ACD/KOC (pH 5.5): 26431.54
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10573.44
    ACD/KOC (pH 7.4): 26431.57
    Polar Surface Area: 55 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 303.6±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.01548
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -10.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9331
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0829
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0045
 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):  4.71E-010 Pa (3.53E-012 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+003 
       Octanol/air (Koa) model:  2.08E+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 = 301.8938 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.904999 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.961 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    :  1.274E+006
      Log Koc:  6.105 

 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 = 3.977 (BCF = 9492)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.529E+009  hours   (1.47E+008 days)
    Half-Life from Model Lake :  3.85E+010  hours   (1.604E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00741         0.403        1000       
   Water     3.8             900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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