ChemSpider 2D Image | 5-Chloro-4-{[(2,6-dichlorobenzyl)oxy]methyl}-1-methyl-3-phenyl-1H-pyrazole | C18H15Cl3N2O

5-Chloro-4-{[(2,6-dichlorobenzyl)oxy]methyl}-1-methyl-3-phenyl-1H-pyrazole

  • Molecular FormulaC18H15Cl3N2O
  • Average mass381.684 Da
  • Monoisotopic mass380.024994 Da
  • ChemSpider ID4344155

More details:

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

1H-Pyrazole, 5-chloro-4-[[(2,6-dichlorophenyl)methoxy]methyl]-1-methyl-3-phenyl- [ACD/Index Name]
5-Chlor-4-{[(2,6-dichlorbenzyl)oxy]methyl}-1-methyl-3-phenyl-1H-pyrazol [German] [ACD/IUPAC Name]
5-Chloro-4-{[(2,6-dichlorobenzyl)oxy]methyl}-1-methyl-3-phenyl-1H-pyrazole [ACD/IUPAC Name]
5-Chloro-4-{[(2,6-dichlorobenzyl)oxy]méthyl}-1-méthyl-3-phényl-1H-pyrazole [French] [ACD/IUPAC Name]
(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl 2,6-dichlorobenzyl ether
318248-47-4 [RN]
5-CHLORO-4-([(2,6-DICHLOROBENZYL)OXY]METHYL)-1-METHYL-3-PHENYL-1H-PYRAZOLE
5-chloro-4-{[(2,6-dichlorophenyl)methoxy]methyl}-1-methyl-3-phenyl-1H-pyrazole
MFCD00244992 [MDL number]

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

Bionet1_001791 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 254.5±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 6.14
    ACD/BCF (pH 5.5): 27069.24
    ACD/KOC (pH 5.5): 51802.50
    ACD/LogD (pH 7.4): 6.14
    ACD/BCF (pH 7.4): 27069.33
    ACD/KOC (pH 7.4): 51802.67
    Polar Surface Area: 27 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 285.9±7.0 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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  0.04485
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.990E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4486
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2675
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2021 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.539E+004
      Log Koc:  4.549 

 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 = 3.761 (BCF = 5762)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.451E+005  hours   (1.854E+004 days)
    Half-Life from Model Lake : 4.856E+006  hours   (2.023E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0109          5.01         1000       
   Water     1.69            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


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