ChemSpider 2D Image | MFCD01910482 | C20H20N4O4

MFCD01910482

  • Molecular FormulaC20H20N4O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263930

  • 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-(3-methoxyphenyl)-, 2-[(1E)-(3,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
302917-76-6 [RN]
MFCD01910482
N'-[(E)-(3,4-Dimethoxyphenyl)methylen]-3-(3-methoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,4-Dimethoxyphenyl)methylene]-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,4-Diméthoxyphényl)méthylène]-3-(3-méthoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
1299328-17-8 [RN]
5-(3-Methoxy-phenyl)-2H-pyrazole-3-carboxylic acid (3,4-dimethoxy-benzylidene)-hydrazide
N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13806152 [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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-014  (Modified Grain method)
    Subcooled liquid VP: 3.17E-011 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):  40.86
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.869E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.5303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4011
 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):  4.23E-009 Pa (3.17E-011 mm Hg)
  Log Koa (Koawin est  ): 18.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  710 
       Octanol/air (Koa) model:  2.52E+005 
   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 = 117.7781 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.656E+004
      Log Koc:  4.424 

 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 = 1.099 (BCF = 12.57)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+014  hours   (9.133E+012 days)
    Half-Life from Model Lake : 2.391E+015  hours   (9.963E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.65e-006       2.18         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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