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ChemSpider 2D Image | (1R,5S)-8-Methyl(3-~2~H)-8-azabicyclo[3.2.1]octan-3-ol | C8H14DNO

(1R,5S)-8-Methyl(3-2H)-8-azabicyclo[3.2.1]octan-3-ol

  • Molecular FormulaC8H14DNO
  • Average mass142.217 Da
  • Monoisotopic mass142.121643 Da
  • ChemSpider ID8233146
  • defined stereocentres - 2 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(1R,5S)-8-Methyl(3-2H)-8-azabicyclo[3.2.1]octan-3-ol [ACD/IUPAC Name]
(1R,5S)-8-Methyl(3-2H)-8-azabicyclo[3.2.1]octan-3-ol [German] [ACD/IUPAC Name]
(1R,5S)-8-Méthyl(3-2H)-8-azabicyclo[3.2.1]octan-3-ol [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octan-3-d-3-ol, 8-methyl-, (1R,5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 233.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.6±6.0 kJ/mol
Flash Point: 112.5±14.5 °C
Index of Refraction: 1.526
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -2.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 131.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000826  (Modified Grain method)
    MP  (exp database):  109 deg C
    BP  (exp database):  241 deg C
    Subcooled liquid VP: 0.00552 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):  5.239e+005
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.426e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6338
   Biowin2 (Non-Linear Model)     :   0.4746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4850
   Biowin6 (MITI Non-Linear Model):   0.3080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5473
 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):  0.736 Pa (0.00552 mm Hg)
  Log Koa (Koawin est  ): 7.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  9.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.000779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2507 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.55
      Log Koc:  1.268 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.502E+005  hours   (2.709E+004 days)
    Half-Life from Model Lake : 7.093E+006  hours   (2.956E+005 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       0.024           4.48         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 570 hr




                    

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