ChemSpider 2D Image | 6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-cinnolinecarboxylic acid | C19H16F2N4O3

6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-cinnolinecarboxylic acid

  • Molecular FormulaC19H16F2N4O3
  • Average mass386.352 Da
  • Monoisotopic mass386.119049 Da
  • ChemSpider ID169213

More details:

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

3-Cinnolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)- [ACD/Index Name]
6-Fluor-1-(4-fluorphenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-cinnolincarbonsäure [German] [ACD/IUPAC Name]
6-Fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-cinnolinecarboxylic acid [ACD/IUPAC Name]
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydrocinnoline-3-carboxylic acid
Acide 6-fluoro-1-(4-fluorophényl)-4-oxo-7-(1-pipérazinyl)-1,4-dihydro-3-cinnolinecarboxylique [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)cinnoline-3-carboxylic acid
1-(4-FLUOROPHENYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-7-(PIPERAZIN-1-YL)CINNOLINE-3-CARBOXYLIC ACID
114610-10-5 [RN]
13134-10-6 [RN]
3-Cinnolinecarboxylicacid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 634.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 337.3±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 252.9±7.0 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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  91.79
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60619 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.588E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0283
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3192
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.2561 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.146 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3188
      Log Koc:  3.504 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+014  hours   (7.114E+012 days)
    Half-Life from Model Lake : 1.863E+015  hours   (7.761E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.57e-008       0.838        1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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