ChemSpider 2D Image | MERAFLOXACIN | C19H23F2N3O3

MERAFLOXACIN

  • Molecular FormulaC19H23F2N3O3
  • Average mass379.401 Da
  • Monoisotopic mass379.170746 Da
  • ChemSpider ID108697

More details:

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

(±)-1-Ethyl-7-(3-((ethylamino)methyl)-1-pyrrolidinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid
110013-21-3 [RN]
1-ETHYL-7-[3-[(ETHYLAMINO)METHYL]-1-PYRROLIDINYL]-6,8-DIFLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLIC ACID
1-Ethyl-7-{3-[(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluor-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-7-{3-[(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-ethyl-7-{3-[(ethylamino)methyl]pyrrolidin-1-yl}-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-ethyl-7-[3-[(ethylamino)methyl]-1-pyrrolidinyl]-6,8-difluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
91188-00-0 [RN]
Acide 1-éthyl-7-{3-[(éthylamino)méthyl]-1-pyrrolidinyl}-6,8-difluoro-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
G6U51T1K77
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7075 [DBID]
AIDS007688 [DBID]
AIDS-007688 [DBID]
CI 934 [DBID]
CI-934 [DBID]
PD 114843 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 290.8±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-013  (Modified Grain method)
    Subcooled liquid VP: 3.93E-010 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):  799.4
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.7 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 :   2.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -16.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2302
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4038  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9122
 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):  5.24E-008 Pa (3.93E-010 mm Hg)
  Log Koa (Koawin est  ): 17.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.3 
       Octanol/air (Koa) model:  4.92E+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 = 116.2937 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 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    :  896.7
      Log Koc:  2.953 

 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: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.792E+014  hours   (1.997E+013 days)
    Half-Life from Model Lake : 5.227E+015  hours   (2.178E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.98e-008       2.18         1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr

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