ChemSpider 2D Image | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]isonicotinohydrazide | C14H11N3O3

N'-[(E)-1,3-Benzodioxol-5-ylmethylene]isonicotinohydrazide

  • Molecular FormulaC14H11N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264751

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylméthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(benzo[d][1,3]dioxol-5-ylmethylene)isonicotinohydrazide
1045824-96-1 [RN]
3,4-Methylenedioxybenzaldehyde isonicotinoyl hydrazone
735-97-7 [RN]
INH 3,4MedioxyP
Isonicotinic acid [1-benzo[1,3]dioxol-5-yl-meth-(E)-ylidene]-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS008942 [DBID]
AIDS-008942 [DBID]
NSC 47409 [DBID]
NSC47409 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  712.7
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1683.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -13.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7286
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3356
   Biowin6 (MITI Non-Linear Model):   0.1516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0782
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0957 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 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 = 0.574 (BCF = 3.75)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+012  hours   (5.506E+010 days)
    Half-Life from Model Lake : 1.442E+013  hours   (6.007E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.83e-008       4.74         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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