gemifloxacin C18H20FN5O4 structure

C18H20FN5O4 structure
Molecular Formula C18H20FN5O4
Average mass 389.381 Da
Density 1.6±0.1 g/cm3
Boiling Point 638.9±65.0 °C at 760 mmHg
Flash Point 340.2±34.3 °C
Molar Refractivity 94.9±0.5 cm3
Polarizability 37.6±0.5 10-24cm3
Surface Tension 66.1±7.0 dyne/cm
Molar Volume 236.3±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 638.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.2±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 236.3±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) = -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 618.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 324.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method)
 Subcooled liquid VP: 2.49E-011 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): 1.309e+004
 log Kow used: -0.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35481 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 : 1.03E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.071E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.20 (KowWin est)
 Log Kaw used: -21.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.176
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5796
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5745 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.1113 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1319
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3241
 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): 3.32E-009 Pa (2.49E-011 mm Hg)
 Log Koa (Koawin est ): 21.176
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 904 
 Octanol/air (Koa) model: 3.68E+008 
 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 = 55.3715 E-12 cm3/molecule-sec
 Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.318 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 : 472.6
 Log Koc: 2.674 

 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: -0.20 (estimated)

 Volatilization from Water:
 Henry LC: 1.03E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.122E+020 hours (4.674E+018 days)
 Half-Life from Model Lake : 1.224E+021 hours (5.099E+019 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 8.79e-012 4.5 1000 
 Water 53.5 4.32e+003 1000 
 Soil 46.4 8.64e+003 1000 
 Sediment 0.106 3.89e+004 0 
 Persistence Time: 1.52e+003 hr




 

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