ChemSpider 2D Image | 8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate | C15H19NO4

8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate

  • Molecular FormulaC15H19NO4
  • Average mass277.316 Da
  • Monoisotopic mass277.131409 Da
  • ChemSpider ID498776

More details:

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

4-Hydroxy-3-méthoxybenzoate de 8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]oct-3-yl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-methoxy-, 8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
63911-32-0 [RN]
Convolidine
Vanilloylnortropine

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

TimTec1_003727 [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: 439.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 219.3±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 68 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 215.7±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-006 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):  1277
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1287.8 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 :   3.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1912
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6649
   Biowin6 (MITI Non-Linear Model):   0.3612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7164
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  46.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5187 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3591
      Log Koc:  3.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.728E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.052  years  
  Kb Half-Life at pH 7:      80.518  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.213 (BCF = 16.34)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+010  hours   (1.05E+009 days)
    Half-Life from Model Lake : 2.748E+011  hours   (1.145E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.77e-007       3.31         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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