ChemSpider 2D Image | MFCD01178958 | C18H24N4O4

MFCD01178958

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID4500205

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-propanoic acid, 3,5-dimethyl-, 2-[(1E)-(2,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-triméthoxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
MFCD01178958
(e)-3-(3,5-dimethyl-1h-pyrazol-4-yl)-n-(2,4,5-trimethoxybenzylidene)propanehydrazide
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(2,4,5-trimethoxybenzylidene)propanehydrazide
3-(3,5-DI-ME-1H-PYRAZOL-4-YL)PROPIONIC ACID (2,4,5-TRI-MEO-BENZYLIDENE)HYDRAZIDE
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(2,4,5-trimethoxybenzylidene)propanohydrazide
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]propanehydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033323.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.566
    Molar Refractivity: 96.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.08
    ACD/KOC (pH 5.5): 451.34
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.27
    ACD/KOC (pH 7.4): 490.15
    Polar Surface Area: 98 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 296.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  112.2
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1357
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0038  (months      )
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1343
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.7050 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+004
      Log Koc:  4.204 

 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 = 0.814 (BCF = 6.514)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.487E+013  hours   (1.036E+012 days)
    Half-Life from Model Lake : 2.713E+014  hours   (1.13E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.62e-007       1.2          1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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