Metronidazole Benzoate C13H13N3O4 structure

C13H13N3O4 structure
Molecular Formula C13H13N3O4
Average mass 275.260 Da
Density 1.3±0.1 g/cm3
Boiling Point 487.7±25.0 °C at 760 mmHg
Flash Point 248.7±23.2 °C
Molar Refractivity 72.1±0.5 cm3
Polarizability 28.6±0.5 10-24cm3
Surface Tension 53.1±7.0 dyne/cm
Molar Volume 208.7±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28905]
    • Safety:

      20/21/22 Novochemy
      [NC-28905]
      20/21/36/37/39 Novochemy
      [NC-28905]
      GHS07; GHS09 Novochemy
      [NC-28905]
      H304; H332; H403 Novochemy
      [NC-28905]
      P301+P310; P337+P313 Novochemy
      [NC-28905]
      R22 Novochemy
      [NC-28905]
      Warning Novochemy
      [NC-28905]
    • Bio Activity:

      Antiprotozoal, antibacterial and amoebicidal agent; Zerenex Molecular
      [ZBioX-0325]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.7±23.2 °C
Index of Refraction: 1.607
Molar Refractivity: 72.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.06
ACD/KOC (pH 5.5): 349.07
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.08
ACD/KOC (pH 7.4): 349.36
Polar Surface Area: 90 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 208.7±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 435.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 181.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method)
 Subcooled liquid VP: 1.11E-006 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): 55.33
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 166.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.18E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.695E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: -8.050 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.510
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6684
 Biowin2 (Non-Linear Model) : 0.9547
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5075 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2390
 Biowin6 (MITI Non-Linear Model): 0.0296
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1197
 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): 0.000148 Pa (1.11E-006 mm Hg)
 Log Koa (Koawin est ): 10.510
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0203 
 Octanol/air (Koa) model: 0.00794 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.423 
 Mackay model : 0.619 
 Octanol/air (Koa) model: 0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.6093 E-12 cm3/molecule-sec
 Half-Life = 1.406 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.868 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 657.9
 Log Koc: 2.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
 Kb Half-Life at pH 8: 212.462 days 
 Kb Half-Life at pH 7: 5.817 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.192 (BCF = 15.58)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.456E+006 hours (1.857E+005 days)
 Half-Life from Model Lake : 4.861E+007 hours (2.025E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.99 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.89 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 0.00359 33.7 1000 
 Water 16.5 900 1000 
 Soil 83.4 1.8e+003 1000 
 Sediment 0.126 8.1e+003 0 
 Persistence Time: 1.63e+003 hr




 

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