ChemSpider 2D Image | Pradofloxacin | C21H21FN4O3

Pradofloxacin

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID7978646

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

195532-12-8 [RN]
3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo- [ACD/Index Name]
8-Cyan-1-cyclopropyl-6-fluor-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid
Acide 8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Pradofloxacin [INN] [Wiki]
pradofloxacine [French] [INN]
pradofloxacino [Spanish] [INN]
pradofloxacinum [Latin] [INN]
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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: 664.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.7±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 263.6±5.0 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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  1911
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.28 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 :   5.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -18.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6908  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0258
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2322
 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):  5.81E-010 Pa (4.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+003 
       Octanol/air (Koa) model:  3.11E+006 
   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 = 117.5905 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.2
      Log Koc:  2.121 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+017  hours   (9.561E+015 days)
    Half-Life from Model Lake : 2.503E+018  hours   (1.043E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.48e-008       2.15         1000       
   Water     52              4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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