ChemSpider 2D Image | 1-[5-Hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenyl-1-propanone | C20H19F3N2O3

1-[5-Hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenyl-1-propanone

  • Molecular FormulaC20H19F3N2O3
  • Average mass392.372 Da
  • Monoisotopic mass392.134766 Da
  • ChemSpider ID2366683

More details:

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

1-[5-Hydroxy-5-(3-methoxyphenyl)-3-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[5-Hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[5-Hydroxy-5-(3-méthoxyphényl)-3-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4,5-dihydro-5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-3-phenyl- [ACD/Index Name]
1-[(5S)-5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
1-[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
331834-95-8 [RN]
5-(3-methoxyphenyl)-1-(3-phenylpropanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
AC1MJHUQ
AGN-PC-0JZ921
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37070024 [DBID]
BAS 00606750 [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: 492.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 251.8±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.24
    ACD/KOC (pH 5.5): 1364.37
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.18
    ACD/KOC (pH 7.4): 1363.85
    Polar Surface Area: 62 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 304.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-009 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):  0.537
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1711
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4960  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2562
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4890 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661E+004
      Log Koc:  4.564 

 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 = 2.729 (BCF = 535.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.732E+009  hours   (3.222E+008 days)
    Half-Life from Model Lake : 8.435E+010  hours   (3.514E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00024         4.24         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.91            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

    Click to predict properties on the Chemicalize site


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