ChemSpider 2D Image | 6,7-Dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone | C18H16F3NO3

6,7-Dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC18H16F3NO3
  • Average mass351.320 Da
  • Monoisotopic mass351.108215 Da
  • ChemSpider ID2213062

More details:

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

2(1H)-Quinolinone, 3,4-dihydro-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
6,7-Dimethoxy-4-[4-(trifluormethyl)phenyl]-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6,7-Diméthoxy-4-[4-(trifluorométhyl)phényl]-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,7-Dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
599151-23-2 [RN]
6,7-Dimethoxy-4-(4-trifluoromethyl-phenyl)-3,4-dihydro-1H-quinolin-2-one
6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-1,3,4-trihydroquinolin-2-one
6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-2(1H)-one

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

A2912/0122749 [DBID]
BAS 09588608 [DBID]
EU-0086854 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.2±28.7 °C
    Index of Refraction: 1.529
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.41
    ACD/KOC (pH 5.5): 1895.83
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.43
    ACD/KOC (pH 7.4): 1895.99
    Polar Surface Area: 48 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 274.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  9.979
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5885
   Biowin2 (Non-Linear Model)     :   0.5288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3089
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5577 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.093E+004
      Log Koc:  4.039 

 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 = 1.811 (BCF = 64.72)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+008  hours   (6.204E+006 days)
    Half-Life from Model Lake : 1.624E+009  hours   (6.768E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       8.47e-005       1.67         1000       
   Water     5.54            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.13e+003 hr

    Click to predict properties on the Chemicalize site


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