ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-3-methylbutanoate | C23H25NO5

2-(4-Methylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID2373079

More details:

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

2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl)-3-méthylbutanoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoat [German] [ACD/IUPAC Name]
4,7-Methano-2H-isoindole-2-acetic acid, 1,3,3a,4,7,7a-hexahydro-α-(1-methylethyl)-1,3-dioxo-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoate
2-oxo-2-(p-tolyl)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-3-methylbutanoate
438462-01-2 [RN]
AC1MJWOI
AGN-PC-054MX6
AKOS000749172
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11940268 [DBID]
BAS 00818156 [DBID]
EU-0045081 [DBID]
UNM000000637301 [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: 587.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.3±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.92
    ACD/KOC (pH 5.5): 2048.87
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.92
    ACD/KOC (pH 7.4): 2048.87
    Polar Surface Area: 81 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 314.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  6.63
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7950
   Biowin2 (Non-Linear Model)     :   0.8316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1022
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7116
 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):  6.29E-008 Pa (4.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.7 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9708 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  4496
      Log Koc:  3.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.372E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.888  years  
  Kb Half-Life at pH 7:     408.876  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.888 (BCF = 7.723)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+008  hours   (1.069E+007 days)
    Half-Life from Model Lake : 2.798E+009  hours   (1.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0286          0.905        1000       
   Water     16.9            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.541           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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