ChemSpider 2D Image | Carboxymefloquine | C12H5F6NO2

Carboxymefloquine

  • Molecular FormulaC12H5F6NO2
  • Average mass309.164 Da
  • Monoisotopic mass309.022461 Da
  • ChemSpider ID148424

More details:

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

2,8-Bis(trifluormethyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2,8-Bis(trifluoromethyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid
35853-50-0 [RN]
4-Quinolinecarboxylic acid, 2,8-bis(trifluoromethyl)- [ACD/Index Name]
Acide 2,8-bis(trifluorométhyl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Carboxymefloquine
2,8-Bis-(trifluoromethyl)-4-quinolinecarboxylic Acid
2,8-bis(trifluoromethyl)quinoline-4-carboxylicacid
2,8-Bis(trifluromethyl)-4-quinolincarboxylic acid
More...

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

462L37KS1K [DBID]
SDCCGMLS-0091902.P001 [DBID]
UNII:462L37KS1K [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 330.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 153.9±27.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.82
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.61
    Polar Surface Area: 50 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 196.3±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  4.594
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14948 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 :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.944E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2636
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 11.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.0509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6321 E-12 cm3/molecule-sec
      Half-Life =    16.920 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8540
      Log Koc:  3.931 

 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: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.804E+005  hours   (4.085E+004 days)
    Half-Life from Model Lake :  1.07E+007  hours   (4.457E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00178         406          1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

    Click to predict properties on the Chemicalize site


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