ChemSpider 2D Image | (r)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene | C16H25N

(r)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene

  • Molecular FormulaC16H25N
  • Average mass231.376 Da
  • Monoisotopic mass231.198700 Da
  • ChemSpider ID167745

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien [German] [ACD/IUPAC Name]
(3R)-3-Methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene [ACD/IUPAC Name]
(3R)-3-Méthyl-16-azabicyclo[10.3.1]hexadéca-1(16),12,14-triène [French] [ACD/IUPAC Name]
(r)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-, (R)-
16-Azabicyclo[10.3.1]hexadeca-1(16),12,14-triene, 3-methyl-, (3R)- [ACD/Index Name]
501-08-6 [RN]
muscopyridine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 338.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.2±10.8 °C
Index of Refraction: 1.486
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 372.62
ACD/KOC (pH 5.5): 1033.97
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 5861.55
ACD/KOC (pH 7.4): 16264.86
Polar Surface Area: 13 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 255.9±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000115  (Modified Grain method)
    Subcooled liquid VP: 0.000473 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):  0.00762
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.595E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  0.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6374
   Biowin2 (Non-Linear Model)     :   0.4312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.1141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5047
 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):  0.0631 Pa (0.000473 mm Hg)
  Log Koa (Koawin est  ): 7.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  4.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.000385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5555 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.961E+004
      Log Koc:  4.843 

 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 = 3.822 (BCF = 6637)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0656 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.566  hours
    Half-Life from Model Lake :      144.6  hours   (6.026 days)

 Removal In Wastewater Treatment:
    Total removal:              94.14  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.46  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0225          1.44         1000       
   Water     1.95            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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