ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)propanoate | C21H23NO6

2-(4-Methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)propanoate

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID2198420

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

2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)propanoate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)propanoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)propanoat [German] [ACD/IUPAC Name]
4,7-Methano-2H-isoindole-2-acetic acid, octahydro-α-methyl-1,3-dioxo-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)propanoate
2-(4-methoxyphenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoate
474376-93-7 [RN]
AC1MFSCT
ACMZMELXZACUAL-UHFFFAOYSA-N
AGN-PC-00HV1G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12142009 [DBID]
BAS 06670329 [DBID]
EU-0036715 [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: 593.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.5±25.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.21
    ACD/KOC (pH 5.5): 722.44
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.21
    ACD/KOC (pH 7.4): 722.44
    Polar Surface Area: 90 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 295.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-012  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  74.84
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8770
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3636
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0889
 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):  8.83E-008 Pa (6.62E-010 mm Hg)
  Log Koa (Koawin est  ): 13.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  3.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6686 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  648.1
      Log Koc:  2.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.005 (BCF = 0.9875)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.321E+009  hours   (3.05E+008 days)
    Half-Life from Model Lake : 7.987E+010  hours   (3.328E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00323         4.53         1000       
   Water     23.3            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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