ChemSpider 2D Image | 1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-methylamino-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | C18H14F3N3O3

1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-methylamino-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

  • Molecular FormulaC18H14F3N3O3
  • Average mass377.317 Da
  • Monoisotopic mass377.098724 Da
  • ChemSpider ID424457

More details:

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

1-(5-Amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-(methylamino)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-7-methylamino-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
1-(5-Amino-2,4-difluorphenyl)-6-fluor-8-methyl-7-(methylamino)-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1-(5-amino-2,4-difluorophenyl)-6-fluoro-1,4-dihydro-8-methyl-7-(methylamino)-4-oxo- [ACD/Index Name]
Acide 1-(5-amino-2,4-difluorophényl)-6-fluoro-8-méthyl-7-(méthylamino)-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
1-(3-Amino-4,6-difluorophenyl)-6-fluoro-8-methyl-7-(methylamino)-4-oxohydroquinoline-3-carboxylic acid
1-(5-Amino-2,4-difluoro-phenyl)-6-fluoro-8-methyl-7-(methylamino)-4-oxo-quinoline-3-carboxylic acid

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

AIDS105553 [DBID]
AIDS-105553 [DBID]
WQ-2944 [DBID]
WQ-3402 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 69.18
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.07
Polar Surface Area: 96 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 242.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-011  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  53.84
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -17.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4006
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3869
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8107
 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):  1.1E-006 Pa (8.25E-009 mm Hg)
  Log Koa (Koawin est  ): 20.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  8.89E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7093 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2159
      Log Koc:  3.334 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+016  hours   (1.467E+015 days)
    Half-Life from Model Lake : 3.841E+017  hours   (1.6E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.29e-011       2.84         1000       
   Water     9.73            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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