ChemSpider 2D Image | MFCD02050530 | C22H22N4O4

MFCD02050530

  • Molecular FormulaC22H22N4O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276240

  • 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-(4-propoxyphenyl)-, 2-[(1E)-[4-(methoxycarbonyl)phenyl]methylene]hydrazide [ACD/Index Name]
4-[(E)-({[3-(4-Propoxyphényl)-1H-pyrazol-5-yl]carbonyl}hydrazono)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(E)-({[3-(4-propoxyphenyl)-1H-pyrazol-5-yl]carbonyl}hydrazono)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(E)-({[3-(4-propoxyphenyl)-1H-pyrazol-5-yl]carbonyl}hydrazono)methyl]benzoat [German] [ACD/IUPAC Name]
MFCD02050530
1285603-76-0 [RN]
ME 4-(2-((3-(4-PROPOXYPHENYL)-1H-PYRAZOL-5-YL)CARBONYL)CARBOHYDRAZONOYL)BENZOATE
methyl 4-((1E)-2-{[3-(4-propoxyphenyl)pyrazol-5-yl]carbonylamino}-2-azavinyl)benzoate
methyl 4-[(E)-(2-{[3-(4-propoxyphenyl)-1H-pyrazol-5-yl]carbonyl}hydrazinylidene)methyl]benzoate
methyl 4-[(E)-[[3-(4-propoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

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

BAS 01859810 [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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 6.87E-012 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):  2.814
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8601
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  9.16E-010 Pa (6.87E-012 mm Hg)
  Log Koa (Koawin est  ): 18.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  1.15E+006 
   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 =  61.3114 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 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    :  1.862E+004
      Log Koc:  4.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.984E+013  hours   (2.91E+012 days)
    Half-Life from Model Lake : 7.619E+014  hours   (3.175E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       3.19e-005       4.19         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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