ChemSpider 2D Image | Benzilic Acid 3a-tropanyl ester | C22H25NO3

Benzilic Acid 3a-tropanyl ester

  • Molecular FormulaC22H25NO3
  • Average mass351.439 Da
  • Monoisotopic mass351.183441 Da
  • ChemSpider ID16736072

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzilic Acid 3a-tropanyl ester
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
1aH,5aH-Tropan-3a-ol benzilate
3736-36-5 [RN]
3M2OLH58KE
BAT
Benzeneacetic acid, α-hydroxy-α-phenyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
BETE
BTE
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.7±25.7 °C
Index of Refraction: 1.626
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.46
Polar Surface Area: 50 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 285.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-009 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):  142.9
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.8519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1398  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3604
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2657 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.808E-005  L/mol-sec
  Kb Half-Life at pH 8:     322.620  years  
  Kb Half-Life at pH 7:    3226.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.677 (BCF = 47.53)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+007  hours   (6.46E+005 days)
    Half-Life from Model Lake : 1.691E+008  hours   (7.047E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0417          4.26         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.377           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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