ChemSpider 2D Image | 6-Ethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-g]quinolin-2(1H)-one | C15H15F3N2O

6-Ethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-g]quinolin-2(1H)-one

  • Molecular FormulaC15H15F3N2O
  • Average mass296.288 Da
  • Monoisotopic mass296.113647 Da
  • ChemSpider ID8014851

More details:






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

6-Ethyl-4-(trifluormethyl)-6,7,8,9-tetrahydropyrido[3,2-g]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
6-Éthyl-4-(trifluorométhyl)-6,7,8,9-tétrahydropyrido[3,2-g]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
6-Ethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[3,2-g]quinolin-2(1H)-one [ACD/IUPAC Name]
Pyrido[3,2-g]quinolin-2(1H)-one, 6-ethyl-6,7,8,9-tetrahydro-4-(trifluoromethyl)- [ACD/Index Name]
6-ethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
LG121071
LG-121071
LGD-121071

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.0±27.9 °C
Index of Refraction: 1.521
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 258.10
ACD/KOC (pH 5.5): 1736.71
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.36
ACD/KOC (pH 7.4): 2175.88
Polar Surface Area: 41 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 233.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  105.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1814.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0017  (months      )
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0292
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.1143 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.122500 E-17 cm3/molecule-sec
      Half-Life =     0.540 Days (at 7E11 mol/cm3)
      Half-Life =     12.958 Hrs
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.055E+004
      Log Koc:  4.485 

 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 = 1.181 (BCF = 15.16)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+007  hours   (4.923E+005 days)
    Half-Life from Model Lake : 1.289E+008  hours   (5.37E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000711        1.39         1000       
   Water     15.5            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.29e+003 hr




                    

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