ChemSpider 2D Image | MFCD02050445 | C19H18N4O2

MFCD02050445

  • Molecular FormulaC19H18N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260380

  • 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-(2-ethoxyphenyl)-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
3-(2-Ethoxyphenyl)-N'-[(E)-phenylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(2-Ethoxyphenyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(2-Éthoxyphényl)-N'-[(E)-phénylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD02050445
N'-Benzylidene-3-(2-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
(E)-N'-benzylidene-3-(2-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
1284272-83-8 [RN]
3-(2-ethoxyphenyl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
5-(2-Ethoxy-phenyl)-2H-pyrazole-3-carboxylic acid benzylidene-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01859621 [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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  14.72
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2575
 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):  3.61E-008 Pa (2.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83 
       Octanol/air (Koa) model:  4.59E+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 =  59.9628 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 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    :  2.199E+004
      Log Koc:  4.342 

 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 = 1.751 (BCF = 56.33)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+011  hours   (2.253E+010 days)
    Half-Life from Model Lake : 5.899E+012  hours   (2.458E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       8.24e-005       4.28         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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