ChemSpider 2D Image | MFCD01915184 | C16H14N4O2

MFCD01915184

  • Molecular FormulaC16H14N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259541

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(5-methyl-2-furanyl)-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-(5-methyl-2-furanyl)-, 2-[(1E)-phenylmethylene]hydrazide
3-(5-Methyl-2-furyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide
5-(5-Methyl-2-furyl)-N'-[(E)-phenylmethylen]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-(5-Methyl-2-furyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(5-Méthyl-2-furyl)-N'-[(E)-phénylméthylène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01915184
N'-Benzylidene-3-(5-methyl-2-furyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
1284280-15-4 [RN]
3-(5-methylfuran-2-yl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
More...

    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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  91.93
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.942E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -11.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.7695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0479
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  73.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8122 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.441E+004
      Log Koc:  4.159 

 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 = 1.246 (BCF = 17.64)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.626E+010  hours   (1.511E+009 days)
    Half-Life from Model Lake : 3.956E+011  hours   (1.648E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       8.41e-005       2.06         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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