ChemSpider 2D Image | 1,4-Dioxo-3-phenyl-1,4-dihydro-2-naphthalenyl 4-methylbenzoate | C24H16O4

1,4-Dioxo-3-phenyl-1,4-dihydro-2-naphthalenyl 4-methylbenzoate

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID1255757

More details:

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

1,4-Dioxo-3-phenyl-1,4-dihydro-2-naphthalenyl 4-methylbenzoate [ACD/IUPAC Name]
1,4-Dioxo-3-phenyl-1,4-dihydro-2-naphthalinyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 1,4-dioxo-3-phényl-1,4-dihydro-2-naphtalényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 1,4-dihydro-1,4-dioxo-3-phenyl-2-naphthalenyl ester [ACD/Index Name]
(1,4-dioxo-3-phenylnaphthalen-2-yl) 4-methylbenzoate
1,4-dioxo-3-phenyl-1,4-dihydronaphthalen-2-yl 4-methylbenzoate
1,4-dioxo-3-phenyl-2-naphthyl 4-methylbenzoate
348118-14-9 [RN]
4-Methyl-benzoic acid 1,4-dioxo-3-phenyl-1,4-dihydro-naphthalen-2-yl ester

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

ChemDiv3_005089 [DBID]
ZINC01458728 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 240.6±30.2 °C
    Index of Refraction: 1.667
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3560.86
    ACD/KOC (pH 5.5): 12128.23
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3560.86
    ACD/KOC (pH 7.4): 12128.23
    Polar Surface Area: 60 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 277.9±5.0 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) =  5.02
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  521.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.79E-011  (Modified Grain method)
        Subcooled liquid VP: 7.59E-009 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):  0.2454
           log Kow used: 5.02 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.039117 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.58E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.144E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.02  (KowWin est)
      Log Kaw used:  -9.977  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.997
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9428
       Biowin2 (Non-Linear Model)     :   0.9654
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3437
       Biowin6 (MITI Non-Linear Model):   0.1065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1700
     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):  1.01E-006 Pa (7.59E-009 mm Hg)
      Log Koa (Koawin est  ): 14.997
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.96 
           Octanol/air (Koa) model:  244 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.8336 E-12 cm3/molecule-sec
          Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.161 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.068E+004
          Log Koc:  4.028 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.489E-002  L/mol-sec
      Kb Half-Life at pH 8:     322.316  days   
      Kb Half-Life at pH 7:       8.825  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.328 (BCF = 213)
           log Kow used: 5.02 (estimated)
     Volatilization from Water:
        Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.356E+008  hours   (1.815E+007 days)
        Half-Life from Model Lake : 4.752E+009  hours   (1.98E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              78.33  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.64  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       0.00264         6.35         1000       
       Water     8.09            900          1000       
       Soil      72.6            1.8e+003     1000       
       Sediment  19.3            8.1e+003     0          
         Persistence Time: 2.24e+003 hr

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