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Search term: MF = 'C_{31}H_{27}NO_{5}'
ChemSpider 2D Image | 1-Oxo-1-phenyl-2-propanyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate | C31H27NO5

1-Oxo-1-phenyl-2-propanyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate

  • Molecular FormulaC31H27NO5
  • Average mass493.550 Da
  • Monoisotopic mass493.188934 Da
  • ChemSpider ID12809449

More details:

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

1-Oxo-1-phenyl-2-propanyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-propanyl-4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoat [German] [ACD/IUPAC Name]
1-Oxo-1-phenylpropan-2-yl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate
4-(3,5-Dioxo-8-phényl-4-azatricyclo[5.2.1.02,6]déc-4-yl)benzoate de 1-oxo-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(octahydro-1,3-dioxo-5-phenyl-4,7-methano-2H-isoindol-2-yl)-, 1-methyl-2-oxo-2-phenylethyl ester [ACD/Index Name]
1-methyl-2-oxo-2-phenylethyl 4-(1,3-dioxo-5-phenyloctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
1-oxo-1-phenylpropan-2-yl 4-(1,3-dioxo-5-phenyloctahydro-2H-4,7-methanoisoindol-2-yl)benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.4±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3897.51
ACD/KOC (pH 5.5): 12938.36
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3897.51
ACD/KOC (pH 7.4): 12938.36
Polar Surface Area: 81 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 382.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 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):  0.2298
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -11.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6926
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  1.22E+003 
   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 =  39.0369 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.599E+005
      Log Koc:  5.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.717E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.180  hours  
  Kb Half-Life at pH 7:       2.158  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.647 (BCF = 44.37)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+010  hours   (7.958E+008 days)
    Half-Life from Model Lake : 2.084E+011  hours   (8.682E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.112           6.58         1000       
   Water     11.5            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  4.83            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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