ChemSpider 2D Image | MFCD01840615 | C18H14N4O3

MFCD01840615

  • Molecular FormulaC18H14N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260252

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-N'-[(E)-(4-nitrophenyl)methylen]-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-Méthyl-N'-[(E)-(4-nitrophényl)méthylène]-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-Methyl-N'-[(E)-(4-nitrophenyl)methylene]-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Methyl-N'-[(E)-(4-nitrophenyl)methylene]quinoline-4-carbohydrazide
2-methyl-N'-[(E)-(4-nitrophenyl)methylidene]-4-quinolinecarbohydrazide
4-Quinolinecarboxylic acid, 2-methyl-, 2-[(1E)-(4-nitrophenyl)methylene]hydrazide [ACD/Index Name]
MFCD01840615
2-methyl-N'-[(E)-(4-nitrophenyl)methylidene]quinoline-4-carbohydrazide
2-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoline-4-carboxamide
2-METHYL-N`-[(1E)-(4-NITROPHENYL)METHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
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    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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-009 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):  4.804
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.822E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3380
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.1885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3644
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 17.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  4.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0173 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.107 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    :  1.565E+005
      Log Koc:  5.194 

 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 = 1.838 (BCF = 68.83)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+012  hours   (1.677E+011 days)
    Half-Life from Model Lake : 4.391E+013  hours   (1.829E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.29e-006       12.2         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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