ChemSpider 2D Image | (.+/-.)-Ornidazole | C7H10ClN3O3

(±)-Ornidazole

  • Molecular FormulaC7H10ClN3O3
  • Average mass219.626 Da
  • Monoisotopic mass219.041061 Da
  • ChemSpider ID26102

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

(±)-Ornidazole
16773-42-5 [RN]
1-Chlor-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-Chloro-3-(2-méthyl-5-nitro-1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
1H-Imidazole-1-ethanol, α- (chloromethyl)-2-methyl-5-nitro-
1H-Imidazole-1-ethanol, α-(chloromethyl)-2-methyl-5-nitro-
1H-Imidazole-1-ethanol, α-(chloromethyl)-2-methyl-5-nitro- [ACD/Index Name]
240-826-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62XCK0G93T [DBID]
UNII:62XCK0G93T [DBID]
AIDS007954 [DBID]
AIDS-007954 [DBID]
AIDS159981 [DBID]
AIDS-159981 [DBID]
BRN 0614299 [DBID]
MLS000028628 [DBID]
NCIOpen2_006374 [DBID]
NSC 95075 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 443.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 221.9±27.3 °C
Index of Refraction: 1.617
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.68
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.77
Polar Surface Area: 84 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 143.4±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) =  0.67
    Log Kow (Exper. database match) =  0.60
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    MP  (exp database):  77-78 deg C
    Subcooled liquid VP: 3.82E-007 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):  4329
       log Kow used: 0.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (exp database)
  Log Kaw used:  -9.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4400
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1591
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  0.00302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7240 E-12 cm3/molecule-sec
      Half-Life =     1.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+008  hours   (4.565E+006 days)
    Half-Life from Model Lake : 1.195E+009  hours   (4.98E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000155        29.4         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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