ChemSpider 2D Image | 1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide | C10H11N5O

1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID1222589

More details:






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

1-(6-Methyl-2-pyridinyl)-1H-imidazol-4-carbohydrazid [German] [ACD/IUPAC Name]
1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide [ACD/IUPAC Name]
1-(6-Méthyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxylic acid, 1-(6-methyl-2-pyridinyl)-, hydrazide [ACD/Index Name]
1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carboxylic acid [ACD/IUPAC Name]
1-(6-methyl-2-pyridyl)imidazole-4-carbohydrazide
1-(6-methylpyridin-2-yl)-1H-imidazole-4-carbohydrazide
1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylic acid
1-(6-methylpyridin-2-yl)imidazole-4-carbohydrazide
1H-Imidazole-4-carboxylic acid, 1-(6-methyl-2-pyridinyl)-, hydrazide (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01394427 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.42
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.51
Polar Surface Area: 86 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 154.7±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  4115
       log Kow used: -0.44 (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:
       Hydrazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -17.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.2429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2580
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6282
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 17.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  6.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1313 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.2
      Log Koc:  2.554 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+016  hours   (1.064E+015 days)
    Half-Life from Model Lake : 2.785E+017  hours   (1.16E+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       4.05e-012       6.4          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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