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ChemSpider 2D Image | 1-[5-(2-Chloro-6-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone | C17H14ClFN2O2

1-[5-(2-Chloro-6-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

  • Molecular FormulaC17H14ClFN2O2
  • Average mass332.757 Da
  • Monoisotopic mass332.072784 Da
  • ChemSpider ID11123913

More details:

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

1-[5-(2-Chlor-6-fluorphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(2-Chloro-6-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
1-[5-(2-Chloro-6-fluorophényl)-3-(2-hydroxyphényl)-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-(2-chloro-6-fluorophenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
1-(5-(2-chloro-6-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
1-[5-(2-chloro-6-fluorophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
1-acetyl-5-(6-chloro-2-fluorophenyl)-3-(2-hydroxyphenyl)-2-pyrazoline
2-[1-acetyl-5-(2-chloro-6-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
915896-01-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4521244/

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 439.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 219.5±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.20
    ACD/KOC (pH 5.5): 852.30
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.79
    ACD/KOC (pH 7.4): 828.77
    Polar Surface Area: 53 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 242.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-010  (Modified Grain method)
    Subcooled liquid VP: 5.01E-008 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):  8.762
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.317E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9066  (months      )
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3200
 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):  6.68E-006 Pa (5.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  3.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4569 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.384E+005
      Log Koc:  5.529 

 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 = 2.035 (BCF = 108.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.747E+010  hours   (1.978E+009 days)
    Half-Life from Model Lake : 5.178E+011  hours   (2.158E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       2.46e-006       3.98         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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