ChemSpider 2D Image | 5-[(2-Chloro-6-fluorobenzyl)oxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-3-yl]phenol | C23H18ClFN2O4

5-[(2-Chloro-6-fluorobenzyl)oxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID21354854

More details:

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

5-[(2-Chlor-6-fluorbenzyl)oxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-5-yl]phenol [German] [ACD/IUPAC Name]
5-[(2-Chloro-6-fluorobenzyl)oxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-3-yl]phenol
5-[(2-Chloro-6-fluorobenzyl)oxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-5-yl]phenol [ACD/IUPAC Name]
5-[(2-Chloro-6-fluorobenzyl)oxy]-2-[4-(3-méthoxyphénoxy)-1H-pyrazol-5-yl]phénol [French] [ACD/IUPAC Name]
phenol, 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-3-yl]-
Phenol, 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3-methoxyphenoxy)-1H-pyrazol-5-yl]- [ACD/Index Name]
1010869-41-6 [RN]
5-((2-chloro-6-fluorobenzyl)oxy)-2-(4-(3-methoxyphenoxy)-1H-pyrazol-3-yl)phenol
5-(2-Chloro-6-fluoro-benzyloxy)-2-[4-(3-methoxy-phenoxy)-1H-pyrazol-3-yl]-phenol
5-[(6-chloro-2-fluorophenyl)methoxy]-2-[4-(3-methoxyphenoxy)pyrazol-3-yl]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: 624.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 331.3±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 114.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3056.33
    ACD/KOC (pH 5.5): 10868.78
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2863.34
    ACD/KOC (pH 7.4): 10182.48
    Polar Surface Area: 77 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 320.1±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 5.36E-012 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):  0.2028
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -14.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0568
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0881
 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):  7.15E-010 Pa (5.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+003 
       Octanol/air (Koa) model:  7.08E+006 
   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    :  2.357E+006
      Log Koc:  6.372 

 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 = 3.361 (BCF = 2294)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.78E+012  hours   (3.242E+011 days)
    Half-Life from Model Lake : 8.488E+013  hours   (3.537E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       6.15e-005       1.24         1000       
   Water     2.42            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement