ChemSpider 2D Image | Dimetridazole | C5H7N3O2

Dimetridazole

  • Molecular FormulaC5H7N3O2
  • Average mass141.128 Da
  • Monoisotopic mass141.053833 Da
  • ChemSpider ID2980

More details:

Featured data source
The Merck Index Online

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

1,2-Dimethyl-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1,2-Dimethyl-5-nitro-1H-imidazole [ACD/IUPAC Name]
1,2-Diméthyl-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1,2-Dimethyl-5-nitroimidazole
1H-Imidazole, 1,2-dimethyl-5-nitro- [ACD/Index Name]
209-001-2 [EINECS]
551-92-8 [RN]
dimetridazol [Spanish] [INN]
Dimetridazole [BAN] [INN] [Wiki]
dimétridazole [French] [INN]
More...

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

2271 [DBID]
8595 R.P. [DBID]
K59P7XNB8X [DBID]
46224_RIEDEL [DBID]
AI3-27217 [DBID]
AIDS039613 [DBID]
AIDS-039613 [DBID]
BRN 0130665 [DBID]
Caswell No. 371A [DBID]
CCRIS 6892 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      36/37 Alfa Aesar L11303
      68 Alfa Aesar L11303
      H341 Alfa Aesar L11303
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L11303
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L11303
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L11303

    • Target Organs:

      Antiprotozoal TargetMol T0874

    • Chemical Class:

      A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and th e European Union as a livestock feed additive owing to suspicions of it being carcinogenic. ChEBI CHEBI:141155

    • Bio Activity:

      Anti-infection MedChem Express HY-B1244
      Anti-infection; MedChem Express HY-B1244
      Antiparasitic MedChem Express HY-B1244
      Dimetridazole is a nitroimidazole class drug that combats protozoan infections. MedChem Express
      Dimetridazole is a nitroimidazole class drug that combats protozoan infections.; Target: Antiparasitic; Dimetridazole (DMZ) is a 5-nitroimidazole drug traditionally used for the prevention and treatment of histomoniasis in turkeys, trichomoniasis in pigeons, genital trichomoniasis in cattle and the prevention and treatment of haemorrhagic enteritis in pigs. MedChem Express HY-B1244
      Dimetridazole is a nitroimidazole class drug that combats protozoan infections.;Target: AntiparasiticDimetridazole (DMZ) is a 5-nitroimidazole drug traditionally used for the prevention and treatment of histomoniasis in turkeys, trichomoniasis in pigeons, genital trichomoniasis in cattle and the prevention and treatment of haemorrhagic enteritis in pigs. MedChem Express HY-B1244
      Microbiology & Virology TargetMol T0874
      Others TargetMol T0874
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 313.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 143.5±20.4 °C
Index of Refraction: 1.599
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.17
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.24
Polar Surface Area: 64 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 103.5±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-009 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):  9.203e+005
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.247E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -14.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.8274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.2940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1484
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7070 E-12 cm3/molecule-sec
      Half-Life =     1.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.94
      Log Koc:  1.341 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+012  hours   (3.014E+011 days)
    Half-Life from Model Lake : 7.891E+013  hours   (3.288E+012 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       9.48e-007       26.4         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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