ChemSpider 2D Image | 3-[(1R,5S)-2-Methyl-2-azabicyclo[3.3.1]non-5-yl]phenol | C15H21NO

3-[(1R,5S)-2-Methyl-2-azabicyclo[3.3.1]non-5-yl]phenol

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID147679

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(1R,5S)-2-Methyl-2-azabicyclo[3.3.1]non-5-yl]phenol [ACD/IUPAC Name]
3-[(1R,5S)-2-Methyl-2-azabicyclo[3.3.1]non-5-yl]phenol [German] [ACD/IUPAC Name]
3-[(1R,5S)-2-Méthyl-2-azabicyclo[3.3.1]non-5-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 3-[(1R,5S)-2-methyl-2-azabicyclo[3.3.1]non-5-yl]- [ACD/Index Name]
(-)-5-m-Hydroxyphenyl-2-methylmorphan
(-)-m-(2-Methyl-2-azabicyclo(3.3.1)non-5-yl)phenol
28623-84-9 [RN]
Phenol, 3-(2-methyl-2-azabicyclo(3.3.1)non-5-yl)-, (-)-
Phenol, m-(2-methyl-2-azabicyclo(3.3.1)non-5-yl)-, (-)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 173.7±26.5 °C
Index of Refraction: 1.579
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.31
Polar Surface Area: 23 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 209.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-005 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):  1283
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3640
   Biowin2 (Non-Linear Model)     :   0.0351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6342
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.0531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8741 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.058E+004
      Log Koc:  4.608 

 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 = 1.965 (BCF = 92.3)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+006  hours   (1.138E+005 days)
    Half-Life from Model Lake :  2.98E+007  hours   (1.242E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00236         1.38         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.786           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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