ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate | C25H23NO6

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

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID2198927

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

2-(4-Methoxyphenyl)-2-oxoethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)benzoat [German] [ACD/IUPAC Name]
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)benzoate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(octahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-methoxyphenyl)-2-oxoethyl 4-(1,3-dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)benzoate
2-(4-methoxyphenyl)-2-oxoethyl 4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
474377-38-3 [RN]
AC1MFTFJ
AGN-PC-05Y921
AKOS001596259
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12142258 [DBID]
EU-0036705 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 704.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.0±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.02
ACD/KOC (pH 5.5): 2495.17
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.02
ACD/KOC (pH 7.4): 2495.17
Polar Surface Area: 90 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 325.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-011 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):  26.65
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8541
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3038
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2252
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 13.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0494 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 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    :  1786
      Log Koc:  3.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.194E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.656  days   
  Kb Half-Life at pH 7:      36.558  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.129 (BCF = 1.347)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.242E+010  hours   (1.351E+009 days)
    Half-Life from Model Lake : 3.537E+011  hours   (1.474E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.042           5.96         1000       
   Water     21.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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