ChemSpider 2D Image | 7-Fluoro-8-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid | C24H20F2N4O3

7-Fluoro-8-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid

  • Molecular FormulaC24H20F2N4O3
  • Average mass450.437 Da
  • Monoisotopic mass450.150360 Da
  • ChemSpider ID424463

More details:

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

7-Fluor-8-[4-(4-fluorphenyl)-1-piperazinyl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridin-3-carbonsäure [German] [ACD/IUPAC Name]
7-Fluoro-8-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide 7-fluoro-8-[4-(4-fluorophényl)-1-pipérazinyl]-1-méthyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphtyridine-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b][1,8]naphthyridine-3-carboxylic acid, 7-fluoro-8-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-methyl-4-oxo- [ACD/Index Name]
7-Fluoro-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
7-Fluoro-8-[4-(4-fluorophenyl)piperazinyl]-1-methyl-4-oxohydropyridino[2,3-b]quinoline-3-carboxylic acid
RP60556A

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

AIDS105559 [DBID]
AIDS-105559 [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: 655.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 31.51
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 77 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 310.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-016  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  223.5
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1006.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -16.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7107  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4118
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8290
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 17.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  9.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.7878 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.651 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.849000 E-17 cm3/molecule-sec
      Half-Life =     1.350 Days (at 7E11 mol/cm3)
      Half-Life =     32.396 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.108E+004
      Log Koc:  4.045 

 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: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+014  hours   (2.976E+013 days)
    Half-Life from Model Lake : 7.791E+015  hours   (3.246E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.17e-005       0.928        1000       
   Water     39.3            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  0.0985          3.89e+004    0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement