ChemSpider 2D Image | MFCD01913722 | C21H16N4O2

MFCD01913722

  • Molecular FormulaC21H16N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259381

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(1,2-dihydro-5-acenaphthylenyl)-, 2-[(1E)-2-furanylmethylene]hydrazide [ACD/Index Name]
3-(1,2-Dihydro-5-acenaphthylenyl)-N'-[(E)-2-furylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(1,2-Dihydro-5-acenaphthylenyl)-N'-[(E)-2-furylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(1,2-dihydro-5-acenaphthylenyl)-N'-[(E)-2-furylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(1,2-Dihydro-5-acénaphtylényl)-N'-[(E)-2-furylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(1,2-Dihydroacenaphthylen-5-yl)-N'-[(E)-2-furylmethylene]-1H-pyrazole-5-carbohydrazide
MFCD01913722
1284267-59-9 [RN]
3-(1,2-dihydroacenaphthylen-5-yl)-N'-[(E)-furan-2-ylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
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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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  1.092
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5779
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2546
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1202
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 455.3480 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.913 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.620003 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.049 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+005
      Log Koc:  5.309 

 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 = 2.650 (BCF = 446.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.528E+009  hours   (3.97E+008 days)
    Half-Life from Model Lake : 1.039E+011  hours   (4.331E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00409         0.234        1000       
   Water     12.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  6.76            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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