ChemSpider 2D Image | (2-Methoxyphenyl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone | C18H25NO2

(2-Methoxyphenyl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID2203621

More details:

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

(2-Methoxyphenyl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanon [German] [ACD/IUPAC Name]
(2-Methoxyphenyl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methanone [ACD/IUPAC Name]
(2-Methoxy-phenyl)-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-methanone
(2-Méthoxyphényl)(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2-methoxyphenyl)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)- [ACD/Index Name]
(2-methoxyphenyl)-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methanone
2-methoxyphenyl 1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl ketone
510724-22-8 [RN]
6-(2-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
WAY-304191

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

BAS 04894295 [DBID]
EU-0047224 [DBID]
MLS000527378 [DBID]
SMR000117852 [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: 410.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.3±24.0 °C
    Index of Refraction: 1.540
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.74
    ACD/KOC (pH 5.5): 2136.19
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.74
    ACD/KOC (pH 7.4): 2136.20
    Polar Surface Area: 30 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 268.2±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  7.12
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.489E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5849
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.4088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.1994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3628
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3808 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+005  hours   (3.505E+004 days)
    Half-Life from Model Lake : 9.177E+006  hours   (3.824E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00558         6.2          1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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