ChemSpider 2D Image | 4,7,7-Trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one | C20H31NO3

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

  • Molecular FormulaC20H31NO3
  • Average mass333.465 Da
  • Monoisotopic mass333.230408 Da
  • ChemSpider ID2195327

More details:






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

2-Oxabicyclo[2.2.1]heptan-3-one, 4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]- [ACD/Index Name]
4,7,7-Trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-on [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one [ACD/IUPAC Name]
4,7,7-Triméthyl-1-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one [French] [ACD/IUPAC Name]
1,7,7-trimethyl-4-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octane-7-carbonyl)-3-oxabicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-3-oxabicyclo[2.2.1]heptan-2-one
474371-16-9 [RN]

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

BAS 05229249 [DBID]
ChemDiv2_001215 [DBID]
MLS000113063 [DBID]
SMR000108970 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 461.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.7±24.0 °C
Index of Refraction: 1.534
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 123.22
ACD/KOC (pH 5.5): 1091.72
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.22
ACD/KOC (pH 7.4): 1091.72
Polar Surface Area: 47 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 295.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  17.18
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.505E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0535
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6618
   Biowin6 (MITI Non-Linear Model):   0.4090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3892
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2219 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+004
      Log Koc:  4.029 

 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 = 1.695 (BCF = 49.55)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.907E+005  hours   (2.461E+004 days)
    Half-Life from Model Lake : 6.444E+006  hours   (2.685E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.00602         10.2         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.238           3.89e+004    0          
     Persistence Time: 6.51e+003 hr




                    

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