ChemSpider 2D Image | (3-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanone | C24H19FN2O2

(3-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanone

  • Molecular FormulaC24H19FN2O2
  • Average mass386.418 Da
  • Monoisotopic mass386.143066 Da
  • ChemSpider ID2046523

More details:

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

(3-{1-[(2-Fluor-4-biphenylyl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3-{1-[(2-Fluoro-4-biphenylyl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanone [ACD/IUPAC Name]
(3-{1-[(2-Fluoro-4-biphénylyl)oxy]éthyl}-1H-pyrazol-1-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
477708-88-6 [RN]
Methanone, [3-[1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl]-1H-pyrazol-1-yl]phenyl- [ACD/Index Name]
(3-(1-((2-FLUORO(1,1'-BIPHENYL)-4-YL)OXY)ETHYL)-1H-PYRAZOL-1-YL)(PHENYL)METHANONE
(3-{1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanone
1-benzoyl-3-[1-({2-fluoro-[1,1'-biphenyl]-4-yl}oxy)ethyl]-1H-pyrazole
MFCD02186936 [MDL number]

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

Bionet1_004324 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7745.57
    ACD/KOC (pH 5.5): 21153.15
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7745.57
    ACD/KOC (pH 7.4): 21153.15
    Polar Surface Area: 44 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 326.0±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.01421
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1417
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9242  (months      )
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1110
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9266 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.089E+005
      Log Koc:  5.320 

 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 = 4.184 (BCF = 1.529e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.155E+006  hours   (2.564E+005 days)
    Half-Life from Model Lake : 6.714E+007  hours   (2.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0133          2.12         1000       
   Water     2.01            1.44e+003    1000       
   Soil      39              2.88e+003    1000       
   Sediment  59              1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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