ChemSpider 2D Image | nicotinaldehyde (3-pyridylmethylene)hydrazone | C12H10N4

nicotinaldehyde (3-pyridylmethylene)hydrazone

  • Molecular FormulaC12H10N4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259015

  • Double-bond stereo - Double-bond stereo

More details:

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

3,3'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]dipyridin [German] [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]dipyridine [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]dipyridine [French] [ACD/IUPAC Name]
3-Pyridinecarboxaldehyde, (3-pyridinylmethylene)hydrazone
3-Pyridinecarboxaldehyde, 2-[(1E)-3-pyridinylmethylene]hydrazone [ACD/Index Name]
nicotinaldehyde (3-pyridylmethylene)hydrazone
nicotinaldehyde N-(3-pyridinylmethylene)hydrazone
(1E,3E)-2,3-Diaza-1,4-di(3-pyridyl)buta-1,3-diene
(E)-1-pyridin-3-yl-N-[(E)-pyridin-3-ylmethylideneamino]methanimine
[13362-77-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD-276/30562027 [DBID]
AIDS110675 [DBID]
AIDS-110675 [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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000252 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):  1.242e+004
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3383
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4209
 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):  0.0336 Pa (0.000252 mm Hg)
  Log Koa (Koawin est  ): 10.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-005 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00321 
       Mackay model           :  0.00709 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6356 E-12 cm3/molecule-sec
      Half-Life =     1.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2819
      Log Koc:  3.450 

 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 = 0.918 (BCF = 8.272)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+007  hours   (5.359E+005 days)
    Half-Life from Model Lake : 1.403E+008  hours   (5.847E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000614        45.6         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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