ChemSpider 2D Image | 2-[(S)-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}(phenyl)methyl]aniline | C21H26N2O

2-[(S)-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}(phenyl)methyl]aniline

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID5036009

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-[(S)-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}(phenyl)methyl]anilin [German] [ACD/IUPAC Name]
2-[(S)-{[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}(phenyl)methyl]aniline [ACD/IUPAC Name]
2-[(S)-{[(1R,5S)-8-Méthyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}(phényl)méthyl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-[(S)-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy]phenylmethyl]- [ACD/Index Name]

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

Lopac-A-138 [DBID]
NCGC00015005-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.85
Polar Surface Area: 38 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 278.0±5.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-008  (Modified Grain method)
    Subcooled liquid VP: 9.21E-007 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):  123.1
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -10.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0642
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1102  (months      )
   Biowin4 (Primary Survey Model) :   2.9813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3074
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8227
 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):  0.000123 Pa (9.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7406 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763E+004
      Log Koc:  4.441 

 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 = 1.892 (BCF = 77.99)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+009  hours   (5.552E+007 days)
    Half-Life from Model Lake : 1.454E+010  hours   (6.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       8.28e-006       1.22         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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