ChemSpider 2D Image | 6,6'-Methylenebis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane) | C21H38N2

6,6'-Methylenebis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane)

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID2882196

More details:

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

6,6'-Methylenbis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan) [German] [ACD/IUPAC Name]
6,6'-Methylenebis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane) [ACD/IUPAC Name]
6,6'-Méthylènebis(1,3,3-triméthyl-6-azabicyclo[3.2.1]octane) [French] [ACD/IUPAC Name]
6-Azabicyclo[3.2.1]octane, 6,6'-methylenebis[1,3,3-trimethyl- [ACD/Index Name]
1,3,3-trimethyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-6-azabicyclo[3.2.1]octane
3,3,5-trimethyl-7-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-7-azabicyclo[3.2.1]octane
6,6'-methanediylbis(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane)
67083-54-9 [RN]
AC1MUXA9
AGN-PC-08W2Y3
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 340.8±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 141.8±6.8 °C
    Index of Refraction: 1.512
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 21.59
    ACD/KOC (pH 5.5): 49.83
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 802.68
    ACD/KOC (pH 7.4): 1852.93
    Polar Surface Area: 6 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 328.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  2.489
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -3.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5503
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1984  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9832
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8604 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.579E+004
      Log Koc:  4.747 

 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 = 3.440 (BCF = 2757)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.81  hours   (2.242 days)
    Half-Life from Model Lake :      736.7  hours   (30.69 days)

 Removal In Wastewater Treatment:
    Total removal:              86.59  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0137          1.71         1000       
   Water     2.99            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  32.6            3.89e+004    0          
     Persistence Time: 6.44e+003 hr

    Click to predict properties on the Chemicalize site


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