ChemSpider 2D Image | [5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-methoxyphenoxy)methyl]phenyl}methanone | C20H19F3N2O4

[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-methoxyphenoxy)methyl]phenyl}methanone

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID3952819

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

[5-Hydroxy-3-methyl-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-methoxyphenoxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-methoxyphenoxy)methyl]phenyl}methanone [ACD/IUPAC Name]
[5-Hydroxy-3-méthyl-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]{4-[(4-méthoxyphénoxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl][4-[(4-methoxyphenoxy)methyl]phenyl]- [ACD/Index Name]
(5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-[4-(4-methoxy-phenoxymethyl)-phenyl]-methanone
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
1-{4-[(4-methoxyphenoxy)methyl]benzoyl}-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
2-[4-(4-METHOXYPHENOXYMETHYL)BENZOYL]-5-METHYL-3-(TRIFLUOROMETHYL)-4H-PYRAZOL-3-OL
5-hydroxy-3-methyl-5-(trifluoromethyl)(2-pyrazolinyl) 4-[(4-methoxyphenoxy)methyl]phenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923040 [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: 526.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.1±32.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.61
    ACD/KOC (pH 5.5): 593.67
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.66
    ACD/KOC (pH 7.4): 582.90
    Polar Surface Area: 71 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 40.5±7.0 dyne/cm
    Molar Volume: 309.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-012  (Modified Grain method)
    Subcooled liquid VP: 5.03E-010 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):  0.2497
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1126
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0380
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1920
 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):  6.71E-008 Pa (5.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.7 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6461 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5550
      Log Koc:  3.744 

 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 = 2.940 (BCF = 870.1)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.427E+010  hours   (2.261E+009 days)
    Half-Life from Model Lake : 5.921E+011  hours   (2.467E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       7.99e-005       7.86         1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.7             3.89e+004    0          
     Persistence Time: 8.9e+003 hr

    Click to predict properties on the Chemicalize site


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