ChemSpider 2D Image | N'-[(E)-(5-Methyl-2-furyl)methylene]isonicotinohydrazide | C12H11N3O2

N'-[(E)-(5-Methyl-2-furyl)methylene]isonicotinohydrazide

  • Molecular FormulaC12H11N3O2
  • Average mass229.235 Da
  • Monoisotopic mass229.085129 Da
  • ChemSpider ID4536501

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
N'-[(1E)-(5-methyl-2-furyl)methylene]isonicotinohydrazide
N'-[(E)-(5-Methyl-2-furyl)methylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Methyl-2-furyl)methylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Méthyl-2-furyl)méthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
4-pyridinecarboxylic acid, [(1E)-(5-methyl-2-furanyl)methylene]hydrazide
4-pyridinecarboxylic acid, [(5-methyl-2-furanyl)methylene]hydrazide
5-22-02-00264 [Beilstein]
92577-28-1 [RN]
Isonicotinic acid (5-methyl-furan-2-ylmethylene)-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0480382 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 64.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.43
    ACD/KOC (pH 5.5): 116.67
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.45
    ACD/KOC (pH 7.4): 117.16
    Polar Surface Area: 67 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 185.8±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  1578
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.836E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.2129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5659
 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):  0.000897 Pa (6.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1449 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6490
      Log Koc:  3.812 

 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 = 0.462 (BCF = 2.9)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+009  hours   (5.361E+007 days)
    Half-Life from Model Lake : 1.404E+010  hours   (5.848E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       9.07e-006       1.9          1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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