ChemSpider 2D Image | Ethyl 1-[2-(benzylamino)-3,3,3-trifluoropropyl]-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate | C22H18F6N2O3

Ethyl 1-[2-(benzylamino)-3,3,3-trifluoropropyl]-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate

  • Molecular FormulaC22H18F6N2O3
  • Average mass472.380 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID9202295

More details:

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

1-[2-(Benzylamino)-3,3,3-trifluoropropyl]-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 6,7,8-trifluoro-1,4-dihydro-4-oxo-1-[3,3,3-trifluoro-2-[(phenylmethyl)amino]propyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[2-(benzylamino)-3,3,3-trifluoropropyl]-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[2-(benzylamino)-3,3,3-trifluorpropyl]-6,7,8-trifluor-4-oxo-1,4-dihydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1067.61
ACD/KOC (pH 5.5): 5100.10
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1082.75
ACD/KOC (pH 7.4): 5172.40
Polar Surface Area: 59 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 338.7±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.405
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9121 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1701
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1307
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9102
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  4.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0674 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+005
      Log Koc:  5.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.969 (BCF = 93.09)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+010  hours   (1.16E+009 days)
    Half-Life from Model Lake : 3.038E+011  hours   (1.266E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       4.62e-007       7.19         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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