ChemSpider 2D Image | Phenyl[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methanone | C17H23NO

Phenyl[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methanone

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID792580

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methanone, phenyl[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]- [ACD/Index Name]
Phenyl[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methanon [German] [ACD/IUPAC Name]
Phenyl[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methanone [ACD/IUPAC Name]
Phényl[(1S,5R)-1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl]méthanone [French] [ACD/IUPAC Name]
1212343-98-0 [RN]
phenyl-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone

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

ZINC04546262 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 157.2±10.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.63
    ACD/KOC (pH 5.5): 2188.82
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.63
    ACD/KOC (pH 7.4): 2188.82
    Polar Surface Area: 20 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 244.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-006  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  12.37
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3635 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5954
   Biowin2 (Non-Linear Model)     :   0.5982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3420
   Biowin6 (MITI Non-Linear Model):   0.1487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3385
 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):  0.0106 Pa (7.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.00185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7258 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1593
      Log Koc:  3.202 

 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 = 2.222 (BCF = 166.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.697E+004  hours   (1957 days)
    Half-Life from Model Lake : 5.125E+005  hours   (2.135E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0701          11.3         1000       
   Water     10              1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  1.79            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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