ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one | C19H23NO3

1-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID2172145

More details:






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

1-(3,4-Dihydro-1(2H)-chinolinylcarbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-on [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinylcarbonyl)-4,7,7-triméthyl-2-oxabicyclo[2.2.1]heptan-3-one [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one [ACD/IUPAC Name]
1-(3,4-Dihydroquinolin-1(2H)-ylcarbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
2-Oxabicyclo[2.2.1]heptan-3-one, 1-[(3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl- [ACD/Index Name]
(1S,4S)-4,7,7-trimethyl-1-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
1-(3,4-DIHYDRO-2H-QUINOLINE-1-CARBONYL)-4,7,7-TRIMETHYL-6-OXABICYCLO[2.2.1]HEPTAN-5-ONE
1,7,7-trimethyl-4-(1,2,3,4-tetrahydroquinolylcarbonyl)-3-oxabicyclo[2.2.1]heptan-2-one
301860-21-9 [RN]
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0073071 [DBID]
IFLab1_004053 [DBID]
MLS000681502 [DBID]
SMR000269174 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.5±28.2 °C
Index of Refraction: 1.587
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.26
ACD/KOC (pH 5.5): 330.98
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.26
ACD/KOC (pH 7.4): 330.99
Polar Surface Area: 47 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 255.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-009  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  94.69
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.6763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8814  (months      )
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5103
   Biowin6 (MITI Non-Linear Model):   0.3470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7849
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 9.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.000986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6729 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2305
      Log Koc:  3.363 

 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 = 1.134 (BCF = 13.62)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.099E+005  hours   (2.958E+004 days)
    Half-Life from Model Lake : 7.745E+006  hours   (3.227E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0261          9.62         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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