ChemSpider 2D Image | 4-(Hydrazinocarbonyl)-N-(2-pyridinyl)-1H-imidazole-5-carboxamide | C10H10N6O2

4-(Hydrazinocarbonyl)-N-(2-pyridinyl)-1H-imidazole-5-carboxamide

  • Molecular FormulaC10H10N6O2
  • Average mass246.225 Da
  • Monoisotopic mass246.086517 Da
  • ChemSpider ID491843

More details:

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

1H-Imidazole-4-carboxylic acid, 5-[(2-pyridinylamino)carbonyl]-, hydrazide [ACD/Index Name]
4-(Hydrazinocarbonyl)-N-(2-pyridinyl)-1H-imidazol-5-carboxamid [German] [ACD/IUPAC Name]
4-(Hydrazinocarbonyl)-N-(2-pyridinyl)-1H-imidazole-5-carboxamide [ACD/IUPAC Name]
4-(Hydrazinocarbonyl)-N-(2-pyridinyl)-1H-imidazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 5-hydrazinocarbonyl-N-(2-pyridyl)-
326903-28-0 [RN]
4-(hydrazinecarbonyl)-N-pyridin-2-yl-1H-imidazole-5-carboxamide
4-carbazoyl-N-(2-pyridyl)-1H-imidazole-5-carboxamide
5-(hydrazinecarbonyl)-N-(pyridin-2-yl)-1H-imidazole-4-carboxamide
5-Hydrazinocarbonyl-1H-imidazole-4-carboxylic acid pyridin-2-ylamide

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

BAS 00919302 [DBID]
ZINC00196329 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.65
Polar Surface Area: 126 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 91.9±3.0 dyne/cm
Molar Volume: 160.6±3.0 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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.93E-011 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):  6311
       log Kow used: -0.84 (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 :   3.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -18.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.6377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2591
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4321
 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):  1.06E-008 Pa (7.93E-011 mm Hg)
  Log Koa (Koawin est  ): 18.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  2.86E+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 =  37.7721 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.398 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    :  13.12
      Log Koc:  1.118 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+017  hours   (1.263E+016 days)
    Half-Life from Model Lake : 3.308E+018  hours   (1.378E+017 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       8.39e-010       6.8          1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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