ChemSpider 2D Image | 1,7,7-Trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]bicyclo[2.2.1]heptan-2-one | C21H33NO2

1,7,7-Trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]bicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC21H33NO2
  • Average mass331.492 Da
  • Monoisotopic mass331.251129 Da
  • ChemSpider ID2202278

More details:

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

1,7,7-Trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]bicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
1,7,7-Trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]bicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
1,7,7-Triméthyl-4-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]bicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]- [ACD/Index Name]
(1R,4R)-1,7,7-trimethyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octane-7-carbonyl)bicyclo[2.2.1]heptan-2-one

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

MLS000676835 [DBID]
SMR000271837 [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: 434.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 167.4±16.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 378.01
    ACD/KOC (pH 5.5): 2435.45
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 378.01
    ACD/KOC (pH 7.4): 2435.46
    Polar Surface Area: 37 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 304.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-006 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):  0.6948
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1129
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4614
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0729
 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):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  3.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2966 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+004
      Log Koc:  4.091 

 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 = 2.962 (BCF = 915.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+007  hours   (4.622E+005 days)
    Half-Life from Model Lake :  1.21E+008  hours   (5.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000173        8.76         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.22            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement