ChemSpider 2D Image | 8-Isopropyl-8-azabicyclo[3.2.1]octan-3-ol | C10H19NO

8-Isopropyl-8-azabicyclo[3.2.1]octan-3-ol

  • Molecular FormulaC10H19NO
  • Average mass169.264 Da
  • Monoisotopic mass169.146667 Da
  • ChemSpider ID93059

More details:






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

8-Azabicyclo[3.2.1]octan-3-ol, 8-(1-methylethyl)- [ACD/Index Name]
8-Isopropyl-8-azabicyclo[3.2.1]octan-3-ol [ACD/IUPAC Name]
8-Isopropyl-8-azabicyclo[3.2.1]octan-3-ol [German] [ACD/IUPAC Name]
8-Isopropyl-8-azabicyclo[3.2.1]octan-3-ol [French] [ACD/IUPAC Name]
(3-endo)-3-hydroxy-8-isopropyl-8-azabicyclo[3.2.1]octane
1αH,5αH-Nortropan-3α-ol, 8-isopropyl-
259092-15-4 [RN]
3423-25-4 [RN]
35421-60-4 [RN]
8-(methylethyl)-8-azabicyclo[3.2.1]octan-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-801/41077387 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.6±6.0 kJ/mol
Flash Point: 89.7±14.5 °C
Index of Refraction: 1.517
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 163.1±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Modified Grain method)
    Subcooled liquid VP: 0.00378 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):  6.572e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.540E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6204
   Biowin2 (Non-Linear Model)     :   0.3775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3513
   Biowin6 (MITI Non-Linear Model):   0.1545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7927
 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):  0.504 Pa (0.00378 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-006 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000215 
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3625 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.57
      Log Koc:  1.753 

 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 = 0.186 (BCF = 1.534)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+005  hours   (1.679E+004 days)
    Half-Life from Model Lake : 4.397E+006  hours   (1.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0218          3.45         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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