ChemSpider 2D Image | methyl 4-[(3-{2-hydroxy-4-[(4-nitrobenzyl)oxy]phenyl}-5-methyl-1H-pyrazol-4-yl)oxy]benzoate | C25H21N3O7

methyl 4-[(3-{2-hydroxy-4-[(4-nitrobenzyl)oxy]phenyl}-5-methyl-1H-pyrazol-4-yl)oxy]benzoate

  • Molecular FormulaC25H21N3O7
  • Average mass475.450 Da
  • Monoisotopic mass475.137939 Da
  • ChemSpider ID21347723

More details:

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

4-[(5-{2-Hydroxy-4-[(4-nitrobenzyl)oxy]phényl}-3-méthyl-1H-pyrazol-4-yl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
benzoic acid, 4-[[3-[2-hydroxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-methyl-1H-pyrazol-4-yl]oxy]-, methyl ester
Benzoic acid, 4-[[5-[2-hydroxy-4-[(4-nitrophenyl)methoxy]phenyl]-3-methyl-1H-pyrazol-4-yl]oxy]-, methyl ester [ACD/Index Name]
methyl 4-[(3-{2-hydroxy-4-[(4-nitrobenzyl)oxy]phenyl}-5-methyl-1H-pyrazol-4-yl)oxy]benzoate
Methyl 4-[(5-{2-hydroxy-4-[(4-nitrobenzyl)oxy]phenyl}-3-methyl-1H-pyrazol-4-yl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(5-{2-hydroxy-4-[(4-nitrobenzyl)oxy]phenyl}-3-methyl-1H-pyrazol-4-yl)oxy]benzoat [German] [ACD/IUPAC Name]
4-{3-[2-Hydroxy-4-(4-nitro-benzyloxy)-phenyl]-5-methyl-1H-pyrazol-4-yloxy}-benzoic acid methyl ester
879469-98-4 [RN]
methyl 4-((3-(2-hydroxy-4-((4-nitrobenzyl)oxy)phenyl)-5-methyl-1H-pyrazol-4-yl)oxy)benzoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 693.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 373.1±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1678.07
    ACD/KOC (pH 5.5): 7076.12
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1579.47
    ACD/KOC (pH 7.4): 6660.33
    Polar Surface Area: 139 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 346.0±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) =  4.55
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  678.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.23E-017  (Modified Grain method)
        Subcooled liquid VP: 3.36E-014 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):  0.2079
           log Kow used: 4.55 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.2447 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.64E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.720E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.55  (KowWin est)
      Log Kaw used:  -17.452  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.002
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8246
       Biowin2 (Non-Linear Model)     :   0.9783
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9844  (months      )
       Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0150
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2778
     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):  4.48E-012 Pa (3.36E-014 mm Hg)
      Log Koa (Koawin est  ): 22.002
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.7E+005 
           Octanol/air (Koa) model:  2.47E+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 = 206.1910 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.622 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    :  2.462E+005
          Log Koc:  5.391 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
      Kb Half-Life at pH 8:     231.997  days   
      Kb Half-Life at pH 7:       6.352  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.802 (BCF = 633.8)
           log Kow used: 4.55 (estimated)
     Volatilization from Water:
        Henry LC:  8.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.478E+016  hours   (6.157E+014 days)
        Half-Life from Model Lake : 1.612E+017  hours   (6.716E+015 days)
     Removal In Wastewater Treatment:
        Total removal:              58.63  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    58.09  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       2.21e-005       1.24         1000       
       Water     7.57            1.44e+003    1000       
       Soil      84              2.88e+003    1000       
       Sediment  8.39            1.3e+004     0          
         Persistence Time: 3.12e+003 hr

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