ChemSpider 2D Image | (1R,5S)-1,3,3-Trimethyl-6-azabicyclo[3.2.1]octane | C10H19N

(1R,5S)-1,3,3-Trimethyl-6-azabicyclo[3.2.1]octane

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID1064735
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,5S)-1,3,3-Trimethyl-6-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1R,5S)-1,3,3-Trimethyl-6-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,5S)-1,3,3-Triméthyl-6-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
651341-79-6 [RN]
6-Azabicyclo[3.2.1]octane, 1,3,3-trimethyl-, (1R,5S)- [ACD/Index Name]
MFCD11501599

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 75.0±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 172.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.277  (Modified Grain method)
    Subcooled liquid VP: 0.305 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):  2526
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3981.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -2.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4605
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.3750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3344
 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):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 5.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5393 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1071
      Log Koc:  3.030 

 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 = 1.528 (BCF = 33.73)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.5  hours   (1.021 days)
    Half-Life from Model Lake :        371  hours   (15.46 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.69  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.409           7.43         1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.332           8.1e+003     0          
     Persistence Time: 942 hr




                    

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