ChemSpider 2D Image | 4-[Bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate | C23H22N4O5

4-[Bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate

  • Molecular FormulaC23H22N4O5
  • Average mass434.445 Da
  • Monoisotopic mass434.159027 Da
  • ChemSpider ID2187669

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

4-[Bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate [ACD/IUPAC Name]
4-[Bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-[bis(5-hydroxy-3-méthyl-1H-pyrazol-4-yl)méthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl ester [ACD/Index Name]
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate
4-(bis(3-hydroxy-5-methyl-1H-pyrazol-4-yl)methyl)phenyl 4-methoxybenzoate
4-[BIS(3-HYDROXY-5-METHYL-2H-PYRAZOL-4-YL)METHYL]PHENYL 4-METHOXYBENZOATE
431992-34-6 [RN]
4-Methoxy-benzoic acid 4-[bis-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-methyl]-phenyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03602752 [DBID]
NCGC00100425-01 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 749.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.1±3.0 kJ/mol
    Flash Point: 407.2±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 162.93
    ACD/KOC (pH 5.5): 1193.88
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 94.69
    ACD/KOC (pH 7.4): 693.83
    Polar Surface Area: 133 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 312.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-017  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  131.2
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -19.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9015
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1024
 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):  1.03E-011 Pa (7.71E-014 mm Hg)
  Log Koa (Koawin est  ): 20.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+005 
       Octanol/air (Koa) model:  6.46E+007 
   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 = 209.2423 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  9.563E+004
      Log Koc:  4.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.781E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.846  days   
  Kb Half-Life at pH 7:     288.458  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.340 (BCF = 2.186)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.867E+017  hours   (2.445E+016 days)
    Half-Life from Model Lake : 6.401E+018  hours   (2.667E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.67e-007       0.739        1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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