ChemSpider 2D Image | Ethyl 5-hydroxy-2-methyl-4-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-1-benzofuran-3-carboxylate | C23H31NO4

Ethyl 5-hydroxy-2-methyl-4-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-1-benzofuran-3-carboxylate

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID10082022

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Benzofurancarboxylic acid, 5-hydroxy-2-methyl-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl]-, ethyl ester [ACD/Index Name]
5-Hydroxy-2-méthyl-4-{[(1R,5S)-1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl]méthyl}-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-hydroxy-2-methyl-4-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-methyl-4-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.5±27.3 °C
Index of Refraction: 1.580
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 22.70
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 126.89
ACD/KOC (pH 7.4): 402.01
Polar Surface Area: 63 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 331.5±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1.785
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.138E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -10.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3356
   Biowin2 (Non-Linear Model)     :   0.0711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7899  (months      )
   Biowin4 (Primary Survey Model) :   2.8968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9575
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  6.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8094 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+005
      Log Koc:  5.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.729 (BCF = 5356)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+009  hours   (9.055E+007 days)
    Half-Life from Model Lake : 2.371E+010  hours   (9.878E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.000114        1.68         1000       
   Water     3.12            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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