ChemSpider 2D Image | 2-{3-Hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]phenoxy}acetohydrazide | C18H18N4O5

2-{3-Hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]phenoxy}acetohydrazide

  • Molecular FormulaC18H18N4O5
  • Average mass370.359 Da
  • Monoisotopic mass370.127716 Da
  • ChemSpider ID21354545

More details:

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

2-{3-Hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]phenoxy}acetohydrazid [German] [ACD/IUPAC Name]
2-{3-Hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]phenoxy}acetohydrazide [ACD/IUPAC Name]
2-{3-Hydroxy-4-[4-(4-méthoxyphénoxy)-1H-pyrazol-3-yl]phénoxy}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[3-hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]phenoxy]-, hydrazide [ACD/Index Name]
acetic acid, 2-[3-hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-5-yl]phenoxy]-, hydrazide
{3-Hydroxy-4-[4-(4-methoxy-phenoxy)-1H-pyrazol-3-yl]-phenoxy}-acetic acid hydrazide
1010868-56-0 [RN]
2-(3-hydroxy-4-(4-(4-methoxyphenoxy)-1H-pyrazol-3-yl)phenoxy)acetohydrazide
2-{3-hydroxy-4-[4-(4-methoxyphenoxy)-1H-pyrazol-5-yl]phenoxy}acetohydrazide
MFCD04159181

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 700.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 377.2±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.81
    ACD/KOC (pH 5.5): 53.15
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 32.84
    Polar Surface Area: 132 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 269.4±3.0 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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-016  (Modified Grain method)
    Subcooled liquid VP: 4.31E-013 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):  3327
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9767e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -21.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0828
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6338
 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):  5.75E-011 Pa (4.31E-013 mm Hg)
  Log Koa (Koawin est  ): 22.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+004 
       Octanol/air (Koa) model:  4.21E+009 
   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 = 210.7426 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.365E+004
      Log Koc:  4.527 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+020  hours   (4.648E+018 days)
    Half-Life from Model Lake : 1.217E+021  hours   (5.071E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.43e-010       1.22         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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