ChemSpider 2D Image | Brequinar | C23H15F2NO2

Brequinar

  • Molecular FormulaC23H15F2NO2
  • Average mass375.367 Da
  • Monoisotopic mass375.107086 Da
  • ChemSpider ID51422

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Featured data source



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

4-Quinolinecarboxylic acid, 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl- [ACD/Index Name]
5XL19F49H6
6204
6-Fluor-2-(2'-fluor-4-biphenylyl)-3-methyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-2-(2'-fluoro-4-biphenylyl)-3-methyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
96187-53-0 [RN]
Acide 6-fluoro-2-(2'-fluoro-4-biphénylyl)-3-méthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Brequinar [INN]
[96187-53-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS010589 [DBID]
AIDS-010589 [DBID]
NCI60_003391 [DBID]
NSC368390 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 33.19
ACD/KOC (pH 5.5): 70.35
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 13.63
ACD/KOC (pH 7.4): 28.89
Polar Surface Area: 50 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 284.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-009 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):  0.02394
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075863 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 :   1.23E-013  atm-m3/mole
   Group Method:   7.05E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5688  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3198
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 17.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  7.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3108 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+006
      Log Koc:  6.025 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.609E+009  hours   (6.704E+007 days)
    Half-Life from Model Lake : 1.755E+010  hours   (7.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.000595        27.6         1000       
   Water     1.04            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  40.5            3.89e+004    0          
     Persistence Time: 1.34e+004 hr




                    

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