ChemSpider 2D Image | 2-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]-5-[(4-nitrobenzyl)oxy]phenol | C23H19N3O6

2-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]-5-[(4-nitrobenzyl)oxy]phenol

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID21340716

More details:

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

2-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]-5-[(4-nitrobenzyl)oxy]phenol
2-[4-(4-Methoxyphenoxy)-1H-pyrazol-5-yl]-5-[(4-nitrobenzyl)oxy]phenol [ACD/IUPAC Name]
2-[4-(4-Methoxyphenoxy)-1H-pyrazol-5-yl]-5-[(4-nitrobenzyl)oxy]phenol [German] [ACD/IUPAC Name]
2-[4-(4-Méthoxyphénoxy)-1H-pyrazol-5-yl]-5-[(4-nitrobenzyl)oxy]phénol [French] [ACD/IUPAC Name]
phenol, 2-[4-(4-methoxyphenoxy)-1H-pyrazol-3-yl]-5-[(4-nitrophenyl)methoxy]-
Phenol, 2-[4-(4-methoxyphenoxy)-1H-pyrazol-5-yl]-5-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
1010866-46-2 [RN]
2-(4-(4-methoxyphenoxy)-1H-pyrazol-3-yl)-5-((4-nitrobenzyl)oxy)phenol
2-[4-(4-Methoxy-phenoxy)-1H-pyrazol-3-yl]-5-(4-nitro-benzyloxy)-phenol
2-[4-(4-methoxyphenoxy)pyrazol-3-yl]-5-[(4-nitrophenyl)methoxy]phenol

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 365.9±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1175.09
    ACD/KOC (pH 5.5): 5483.16
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1102.28
    ACD/KOC (pH 7.4): 5143.41
    Polar Surface Area: 122 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 315.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-016  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.6937
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -16.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9538  (months      )
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0047
 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):  5.31E-011 Pa (3.98E-013 mm Hg)
  Log Koa (Koawin est  ): 20.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+004 
       Octanol/air (Koa) model:  1.49E+008 
   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 = 206.6670 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  9.944E+005
      Log Koc:  5.998 

 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 = 2.570 (BCF = 371.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+015  hours   (7.064E+013 days)
    Half-Life from Model Lake : 1.849E+016  hours   (7.706E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.45e-005       1.24         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement