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ChemSpider 2D Image | Metronidazole | C6H9N3O3

Metronidazole

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID4029

More details:



Featured data source



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

1-(b-Ethylol)-2-methyl-5-nitro-3-azapyrrole
1-(b-Hydroxyethyl)-2-methyl-5-nitroimidazole
1-(β-Ethylol)-2-methyl-5-nitro-3-azapyrrole
1-(β-Hydroxyethyl)-2-methyl-5-nitroimidazole
1H-Imidazole-1-ethanol, 2-methyl-5-nitro- [ACD/Index Name]
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(2-Méthyl-5-nitro-1H-imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
2-Methyl-5-nitro-1H-imidazole-1-ethanol
5-23-05-00063 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bayer 5630 [DBID]
CHEBI:6909 [DBID]
SC 32642 [DBID]
U 54555 [DBID]
46461_RIEDEL [DBID]
AIDS007953 [DBID]
AIDS-007953 [DBID]
BAS 02983617 [DBID]
bayer 5360 [DBID]
BRN 0611683 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to slightly yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3000 mg kg-1, ORL-MUS LD50 3800 mg kg-1, SCU-MUS LD50 3640 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37-60 Alfa Aesar H60258
      40 Alfa Aesar H60258
      Carcinogenic/Mutagenic SynQuest 4H54-1-9A
      H351 Alfa Aesar H60258
      P261; P262 Biosynth Q-201403
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar H60258
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar H60258
    • Compound Source:

      synthetic Microsource [01500412]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0563]
  • Gas Chromatography
    • Retention Index (Kovats):

      1518 (estimated with error: 89) NIST Spectra mainlib_352184, replib_76026, replib_236890, replib_335158
      1618 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 443481; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1643.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 443481; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1592 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 443481; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1590 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 443481; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      1669.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 443481; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 405.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.0±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 41.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.34
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.38
Polar Surface Area: 84 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 117.9±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) =  -0.00
    Log Kow (Exper. database match) =  -0.02
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    MP  (exp database):  160.5 deg C
    Subcooled liquid VP: 3.22E-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):  2.573e+004
       log Kow used: -0.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2779e+005 mg/L
    Wat Sol (Exper. database match) =  9500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (exp database)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5744
   Biowin2 (Non-Linear Model)     :   0.4414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3396
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 9.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3017 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (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: -0.02 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+007  hours   (1.888E+006 days)
    Half-Life from Model Lake : 4.944E+008  hours   (2.06E+007 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       0.000391        27.6         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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