ChemSpider 2D Image | 2-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-cyclohexyl-2-hydroxy-5-methyl-3-hexynoate | C21H33NO3

2-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-cyclohexyl-2-hydroxy-5-methyl-3-hexynoate

  • Molecular FormulaC21H33NO3
  • Average mass347.492 Da
  • Monoisotopic mass347.246033 Da
  • ChemSpider ID337023

More details:

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

2-Cyclohexyl-2-hydroxy-5-méthyl-3-hexynoate de 2-méthyl-1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
2-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-cyclohexyl-2-hydroxy-5-methyl-3-hexynoate [ACD/IUPAC Name]
2-Methyl-1-azabicyclo[2.2.2]oct-3-yl-2-cyclohexyl-2-hydroxy-5-methyl-3-hexinoat [German] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-hydroxy-α-(3-methyl-1-butyn-1-yl)-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester [ACD/Index Name]
101564-27-6 [RN]
2-Methyl-3-quinuclidyl cyclohexyl(3-methyl-1-butynyl)glycolate A
2-Methyl-3-quinuclidyl cyclohexyl(3-methyl-1-butynyl)glycolate B
Cyclohexaneglycolic acid, α-(3-methyl-1-butynyl)-, 2-methyl-3-quinuclidinyl ester

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

AIDS143976 [DBID]
AIDS-143976 [DBID]
NCI60_022763 [DBID]
NSC665780 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 241.5±27.3 °C
Index of Refraction: 1.545
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 6.28
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 40.00
ACD/KOC (pH 7.4): 198.85
Polar Surface Area: 50 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 310.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  10.54
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.854E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3671
   Biowin2 (Non-Linear Model)     :   0.1428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.1339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7280
 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):  7.41E-006 Pa (5.56E-008 mm Hg)
  Log Koa (Koawin est  ): 10.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4921 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5725
      Log Koc:  3.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.731E-004  L/mol-sec
  Kb Half-Life at pH 8:     126.880  years  
  Kb Half-Life at pH 7:    1268.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.719 (BCF = 524.1)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+005  hours   (6737 days)
    Half-Life from Model Lake : 1.764E+006  hours   (7.35E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0488          2.37         1000       
   Water     11.2            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  9.65            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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