ChemSpider 2D Image | (S)-(+)-3-Quinuclidinol | C7H13NO

(S)-(+)-3-Quinuclidinol

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID643535

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(+)-3-Quinuclidinol
(+)-3-Quinuclidinol
(3S)-1-Azabicyclo[2.2.2]octan-3-ol
(3S)-3-quinuclidinol
(3S)-Chinuclidin-3-ol [German] [ACD/IUPAC Name]
(3S)-Quinuclidin-3-ol [ACD/IUPAC Name]
(3S)-Quinuclidin-3-ol [French] [ACD/IUPAC Name]
(S)-(+)-3-Hydroxyquinuclidine
(S)-3-Hydroxyquinuclidine
1-Azabicyclo[2.2.2]octan-3-ol, (3S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2XEB6A770I [DBID]
CCRIS 4693 [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: 206.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±6.0 kJ/mol
    Flash Point: 97.7±21.3 °C
    Index of Refraction: 1.549
    Molar Refractivity: 35.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.07
    ACD/LogD (pH 5.5): -2.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 23 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 112.3±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000331  (Modified Grain method)
    MP  (exp database):  221 deg C
    Subcooled liquid VP: 0.0412 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):  6.925e+005
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-010  atm-m3/mole
   Group Method:   9.52E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.999E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6405
   Biowin2 (Non-Linear Model)     :   0.5244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.4855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6272
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.49 Pa (0.0412 mm Hg)
  Log Koa (Koawin est  ): 7.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-007 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  0.00088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9008 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.22
      Log Koc:  1.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.936E+006  hours   (2.89E+005 days)
    Half-Life from Model Lake : 7.566E+007  hours   (3.153E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00222         4.68         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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