2-(3,4-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)-3-phenylpropanoate

Molecular FormulaC₂₈H₂₇NO₅
Average mass457.518 Da
Monoisotopic mass457.188934 Da
ChemSpider ID2175172

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Names and Synonyms
Database ID(s)

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

2-(3,4-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)-3-phenylpropanoate [ACD/IUPAC Name]

2-(3,4-Dimethylphenyl)-2-oxoethyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)-3-phenylpropanoat [German] [ACD/IUPAC Name]

2-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]déc-8-én-4-yl)-3-phénylpropanoate de 2-(3,4-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

4,7-Methano-2H-isoindole-2-acetic acid, 1,3,3a,4,7,7a-hexahydro-1,3-dioxo-α-(phenylmethyl)-, 2-(3,4-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]

2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoate

2-(3,4-dimethylphenyl)-2-oxoethyl 2-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}-3-phenylpropanoate

2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-3-phenyl-propionic acid

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

AG-690/15435793 [DBID]

BAS 02800369 [DBID]

ChemDiv1_009943 [DBID]

EU-0045084 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	665.7±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	97.9±3.0 kJ/mol
Flash Point:	356.4±31.5 °C
Index of Refraction:	1.616
Molar Refractivity:	125.1±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.25
ACD/LogD (pH 5.5):	4.91
ACD/BCF (pH 5.5):	3159.76
ACD/KOC (pH 5.5):	11133.89
ACD/LogD (pH 7.4):	4.91
ACD/BCF (pH 7.4):	3159.76
ACD/KOC (pH 7.4):	11133.89
Polar Surface Area:	81 Å²
Polarizability:	49.6±0.5 10^-24cm³
Surface Tension:	54.1±3.0 dyne/cm
Molar Volume:	358.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-015  (Modified Grain method)
    Subcooled liquid VP: 3.92E-012 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):  0.1919
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0028
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1033  (months      )
   Biowin4 (Primary Survey Model) :   3.1937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0139
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0437
 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):  5.23E-010 Pa (3.92E-012 mm Hg)
  Log Koa (Koawin est  ): 15.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+003 
       Octanol/air (Koa) model:  830 
   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 = 101.4279 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 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    :  1.027E+005
      Log Koc:  5.012 

 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 = 1.925 (BCF = 84.05)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.469E+009  hours   (2.279E+008 days)
    Half-Life from Model Lake : 5.966E+010  hours   (2.486E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.021           0.891        1000       
   Water     11.5            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site

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2-(3,4-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)-3-phenylpropanoate

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

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2-(3,4-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)-3-phenylpropanoate