ChemSpider 2D Image | 2-{[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]amino}-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate | C26H39NO3

2-{[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]amino}-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC26H39NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID3839834

More details:






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

2-{[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]amino}-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-{[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]amino}-2-oxoethyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 2-{[1-(bicyclo[2.2.1]hept-2-yl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 2-[(1-bicyclo[2.2.1]hept-2-ylethyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-008 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):  0.0006876
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5671
   Biowin2 (Non-Linear Model)     :   0.6130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   3.3785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5733
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2738 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.48E+005
      Log Koc:  5.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.887E-002  L/mol-sec
  Kb Half-Life at pH 8:     206.387  days   
  Kb Half-Life at pH 7:       5.651  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.870 (BCF = 7407)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+006  hours   (4.864E+004 days)
    Half-Life from Model Lake : 1.274E+007  hours   (5.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.045           9.08         1000       
   Water     1.32            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.26e+003 hr




                    

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