ChemSpider 2D Image | Hydroxymetronidazole | C6H9N3O4

Hydroxymetronidazole

  • Molecular FormulaC6H9N3O4
  • Average mass187.153 Da
  • Monoisotopic mass187.059311 Da
  • ChemSpider ID108713

More details:

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

1-(2-HYDROXYETHYL)-2-(HYDROXYMETHYL)-5-NITROIMIDAZOLE
1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
1H-Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro- [ACD/Index Name]
2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol
2-[2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethanol [ACD/IUPAC Name]
2-[2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethanol [German] [ACD/IUPAC Name]
2-[2-(Hydroxyméthyl)-5-nitro-1H-imidazol-1-yl]éthanol [French] [ACD/IUPAC Name]
4812-40-2 [RN]
7RUI9488IL
Hydroxy metronidazole
More...

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

34007_RIEDEL [DBID]
BRN 0883934 [DBID]
CCRIS 2148 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 475.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 241.2±25.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 42.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.16
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.16
    Polar Surface Area: 104 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 75.3±7.0 dyne/cm
    Molar Volume: 116.1±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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  1.667e+005
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6709
   Biowin2 (Non-Linear Model)     :   0.5195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3414
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8368
 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):  9.87E-006 Pa (7.4E-008 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5510 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+009  hours   (5.392E+007 days)
    Half-Life from Model Lake : 1.412E+010  hours   (5.882E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000213        20.5         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement