ChemSpider 2D Image | panidazole | C11H12N4O2

panidazole

  • Molecular FormulaC11H12N4O2
  • Average mass232.239 Da
  • Monoisotopic mass232.096024 Da
  • ChemSpider ID65066

More details:

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

13752-33-5 [RN]
237-334-3 [EINECS]
4-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl)pyridine (9CI)
4-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]pyridin [German] [ACD/IUPAC Name]
4-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]pyridine [ACD/IUPAC Name]
4-[2-(2-Méthyl-5-nitro-1H-imidazol-1-yl)éthyl]pyridine [French] [ACD/IUPAC Name]
panidazol [Spanish] [INN]
panidazole [INN]
panidazole [French] [INN]
panidazolum [Latin] [INN]
More...

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

08AHL2YV5K [DBID]
2963 [DBID]
BRN 0533483 [DBID]
UNII:08AHL2YV5K [DBID]
UNII-08AHL2YV5K [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2065 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 13752335; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 239.0±24.6 °C
Index of Refraction: 1.637
Molar Refractivity: 63.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 28.72
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 81.55
Polar Surface Area: 77 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 177.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-015  (Modified Grain method)
    Subcooled liquid VP: 2.18E-012 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):  8.971e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -18.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5913
   Biowin2 (Non-Linear Model)     :   0.3127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0517
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0947
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  2.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7880 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1705
      Log Koc:  3.232 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.624E+016  hours   (2.76E+015 days)
    Half-Life from Model Lake : 7.226E+017  hours   (3.011E+016 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       1.24e-007       20.1         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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