ChemSpider 2D Image | flunidazole | C11H10FN3O3

flunidazole

  • Molecular FormulaC11H10FN3O3
  • Average mass251.214 Da
  • Monoisotopic mass251.070618 Da
  • ChemSpider ID19473

More details:






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

1H-Imidazole-1-ethanol, 2- (4-fluorophenyl)-5-nitro-
1H-Imidazole-1-ethanol, 2-(4-fluorophenyl)-5-nitro- [ACD/Index Name]
2-(2-(p-Fluorophenyl)-5-nitroimidazol-1-yl)ethanol
2-(4-Fluorophenyl)-5-nitro-1H-imidazole-1-ethanol
2-(p-Fluorophenyl)-5-nitroimidazole-1-ethanol
2-[2-(4-Fluorophenyl)-5-nitro-1H-imidazol-1-yl]ethanol [ACD/IUPAC Name]
2-[2-(4-Fluorophényl)-5-nitro-1H-imidazol-1-yl]éthanol [French] [ACD/IUPAC Name]
2-[2-(4-Fluorphenyl)-5-nitro-1H-imidazol-1-yl]ethanol [German] [ACD/IUPAC Name]
2622
4548-15-6 [RN]
More...

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

AIDS039639 [DBID]
AIDS-039639 [DBID]
MK-915 [DBID]
NSC 323560 [DBID]
NSC323560 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 466.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.7±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.85
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.85
Polar Surface Area: 84 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 173.8±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) =  1.41
    Log Kow (Exper. database match) =  1.33
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  694
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5284.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2274  (months      )
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0956
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3296
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8274 E-12 cm3/molecule-sec
      Half-Life =     1.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 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 = -0.326 (BCF = 0.4722)
       log Kow used: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.725E+008  hours   (2.802E+007 days)
    Half-Life from Model Lake : 7.336E+009  hours   (3.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00134         29.1         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr




                    

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