ChemSpider 2D Image | N'-[(E)-9-Anthrylmethylene]-2-pyrazinecarbohydrazide | C20H14N4O

N'-[(E)-9-Anthrylmethylene]-2-pyrazinecarbohydrazide

  • Molecular FormulaC20H14N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262799

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Pyrazinecarboxylic acid, 2-[(1E)-9-anthracenylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-9-Anthrylmethylen]-2-pyrazincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-9-Anthrylmethylene]-2-pyrazinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-9-Anthrylméthylène]-2-pyrazinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-9-Anthrylmethylene]pyrazine-2-carbohydrazide
1239766-71-2 [RN]
N-((1E)-2-(9-anthryl)-1-azavinyl)pyrazin-2-ylcarboxamide
N'-[(E)-anthracen-9-ylmethylidene]pyrazine-2-carbohydrazide
N-[(E)-anthracen-9-ylmethylideneamino]pyrazine-2-carboxamide
N`-[(1E)-(ANTHRACEN-9-YL)METHYLIDENE]PYRAZINE-2-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04646760 [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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-012  (Modified Grain method)
    Subcooled liquid VP: 8.26E-010 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):  1.56
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.1644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1699
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2760
 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):  1.1E-007 Pa (8.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.2 
       Octanol/air (Koa) model:  2.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5483 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.013 

 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 = 1.672 (BCF = 46.98)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+011  hours   (1.784E+010 days)
    Half-Life from Model Lake : 4.671E+012  hours   (1.946E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       3.24e-005       2.5          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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