ChemSpider 2D Image | 1-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one | C20H24FNO3

1-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

  • Molecular FormulaC20H24FNO3
  • Average mass345.408 Da
  • Monoisotopic mass345.174011 Da
  • ChemSpider ID2219622

More details:

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

1-[(6-Fluor-2-methyl-3,4-dihydro-1(2H)-chinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-on [German] [ACD/IUPAC Name]
1-[(6-Fluoro-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)carbonyl]-4,7,7-triméthyl-2-oxabicyclo[2.2.1]heptan-3-one [French] [ACD/IUPAC Name]
1-[(6-Fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one [ACD/IUPAC Name]
1-[(6-Fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
2-Oxabicyclo[2.2.1]heptan-3-one, 1-[(6-fluoro-3,4-dihydro-2-methyl-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl- [ACD/Index Name]
1005272-95-6 [RN]
4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
4-[(6-fluoro-2-methyl(1,2,3,4-tetrahydroquinolyl))carbonyl]-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
AC1MH5C4
AGN-PC-053ZBP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41981312 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.5±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.46
    ACD/KOC (pH 5.5): 584.32
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.46
    ACD/KOC (pH 7.4): 584.34
    Polar Surface Area: 47 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 279.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 3.46E-007 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):  18.1
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6096
 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):  4.61E-005 Pa (3.46E-007 mm Hg)
  Log Koa (Koawin est  ): 10.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8922 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6173
      Log Koc:  3.790 

 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 = 1.610 (BCF = 40.74)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.794E+005  hours   (1.997E+004 days)
    Half-Life from Model Lake :  5.23E+006  hours   (2.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0165          11.7         1000       
   Water     7.23            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.204           3.89e+004    0          
     Persistence Time: 5.9e+003 hr

    Click to predict properties on the Chemicalize site


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