ChemSpider 2D Image | 1-[(2S,3S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone | C18H25NO

1-[(2S,3S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID8260118

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1-[(2S,3S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[(2S,3S)-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone [ACD/IUPAC Name]
1-[(2S,3S)-8-Méthyl-3-(4-méthylphényl)-8-azabicyclo[3.2.1]oct-2-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-yl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 137.8±17.3 °C
Index of Refraction: 1.536
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.04
Polar Surface Area: 20 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 262.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-006  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  271.3
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5292
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.0089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8404
 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):  0.00947 Pa (7.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.00526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3461 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.302E+004
      Log Koc:  4.115 

 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 = 1.850 (BCF = 70.82)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.14E+005  hours   (1.725E+004 days)
    Half-Life from Model Lake : 4.516E+006  hours   (1.882E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00997         2.51         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.552           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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