ChemSpider 2D Image | 7-(Trifluoromethyl)-2-quinolinecarboxylic acid | C11H6F3NO2

7-(Trifluoromethyl)-2-quinolinecarboxylic acid

  • Molecular FormulaC11H6F3NO2
  • Average mass241.166 Da
  • Monoisotopic mass241.035065 Da
  • ChemSpider ID15098237

More details:

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

1092304-95-4 [RN]
2-Quinolinecarboxylic acid, 7-(trifluoromethyl)- [ACD/Index Name]
7-(Trifluormethyl)-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-(Trifluoromethyl)-2-quinolinecarboxylic acid [ACD/IUPAC Name]
7-(trifluoromethyl)quinoline-2-carboxylic acid
Acide 7-(trifluorométhyl)-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
7-(trifluoromethyl)quinoline-2-carboxylicacid
Methyl 3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylate;Thifensulfuron-methyl
MFCD11108689
Thifensulfuron methyl

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

CCRIS 4693 [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: 347.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 164.1±26.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 21.99
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 50 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 162.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  74.42
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2892
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4649
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 11.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.0489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1630 E-12 cm3/molecule-sec
      Half-Life =     9.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1148
      Log Koc:  3.060 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.577E+006  hours   (3.157E+005 days)
    Half-Life from Model Lake : 8.266E+007  hours   (3.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000615        221          1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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