Found 30 results

Search term: MF = 'C_{14}H_{9}F_{6}NO_{3}'
ChemSpider 2D Image | Ethyl 4-hydroxy-5,7-bis(trifluoromethyl)-3-quinolinecarboxylate | C14H9F6NO3

Ethyl 4-hydroxy-5,7-bis(trifluoromethyl)-3-quinolinecarboxylate

  • Molecular FormulaC14H9F6NO3
  • Average mass353.217 Da
  • Monoisotopic mass353.048676 Da
  • ChemSpider ID2018801

More details:

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

3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-5,7-bis(trifluoromethyl)-, ethyl ester
3-Quinolinecarboxylic acid, 4-hydroxy-5,7-bis(trifluoromethyl)-, ethyl ester [ACD/Index Name]
4-Hydroxy-5,7-bis(trifluorométhyl)-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5,7-Bis-(trifluoromethyl)-4-hydroxy-3-quinolinecarboxylic acid ethyl ester
93514-83-1 [RN]
Ethyl 4-hydroxy-5,7-bis(trifluoromethyl)-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate
Ethyl 4-oxo-5,7-bis(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate
Ethyl-4-hydroxy-5,7-bis(trifluormethyl)-3-chinolincarboxylat [German] [ACD/IUPAC Name]
T66 BM EVJ DVO2 GXFFF IXFFF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02562236 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 332.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 154.7±26.5 °C
Index of Refraction: 1.507
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 341.68
ACD/KOC (pH 5.5): 1157.35
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 10.25
ACD/KOC (pH 7.4): 34.71
Polar Surface Area: 59 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 236.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-006  (Modified Grain method)
    Subcooled liquid VP: 8.03E-005 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):  8.873
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 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):  0.0107 Pa (8.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.0219 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9393 E-12 cm3/molecule-sec
      Half-Life =     1.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.358 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): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  988.8
      Log Koc:  2.995 

 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 = 1.007 (BCF = 10.16)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+006  hours   (1.094E+005 days)
    Half-Life from Model Lake : 2.865E+007  hours   (1.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000794        24.3         1000       
   Water     5.36            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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