ChemSpider 2D Image | N'-[(E)-1H-Pyrrol-2-ylmethylene]isonicotinohydrazide | C11H10N4O

N'-[(E)-1H-Pyrrol-2-ylmethylene]isonicotinohydrazide

  • Molecular FormulaC11H10N4O
  • Average mass214.223 Da
  • Monoisotopic mass214.085464 Da
  • ChemSpider ID12550945

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-1H-pyrrol-2-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-(1H-pyrrol-2-yl)methylidene]pyridine-4-carbohydrazide
N'-[(E)-1H-Pyrrol-2-ylmethylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1H-Pyrrol-2-ylmethylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-1H-Pyrrol-2-ylméthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-1H-pyrrol-2-ylmethylidene]pyridine-4-carbohydrazide
(E)-N'-((1H-pyrrol-2-yl)methylene)isonicotinohydrazide
10344-21-5 [RN]
4-pyridinecarboxylic acid, (1H-pyrrol-2-ylmethylene)hydrazide
4-PYRIDINECARBOXYLIC ACID, (2E)-(1H-PYRROL-2-YLMETHYLENE)HYDRAZIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 61.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 38.58
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.83
    Polar Surface Area: 70 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 168.8±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.441e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5925e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4910
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0891
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8422
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4400 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4007
      Log Koc:  3.603 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.161E+011  hours   (3.401E+010 days)
    Half-Life from Model Lake : 8.903E+012  hours   (3.71E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.15e-008       1.24         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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