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ChemSpider 2D Image | (4-Fluorophenyl){3-[4-(3-fluoropropoxy)phenyl]-1H-pyrazol-1-yl}methanone | C19H16F2N2O2

(4-Fluorophenyl){3-[4-(3-fluoropropoxy)phenyl]-1H-pyrazol-1-yl}methanone

  • Molecular FormulaC19H16F2N2O2
  • Average mass342.339 Da
  • Monoisotopic mass342.117981 Da
  • ChemSpider ID2833900

More details:

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

(4-Fluorophenyl){3-[4-(3-fluoropropoxy)phenyl]-1H-pyrazol-1-yl}methanone [ACD/IUPAC Name]
(4-Fluorophényl){3-[4-(3-fluoropropoxy)phényl]-1H-pyrazol-1-yl}méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl){3-[4-(3-fluorpropoxy)phenyl]-1H-pyrazol-1-yl}methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[3-[4-(3-fluoropropoxy)phenyl]-1H-pyrazol-1-yl]- [ACD/Index Name]
(4-FLUOROPHENYL)(3-(4-(3-FLUOROPROPOXY)PHENYL)-1H-PYRAZOL-1-YL)METHANONE
1-(4-fluorobenzoyl)-3-[4-(3-fluoropropoxy)phenyl]-1H-pyrazole
477711-09-4 [RN]
MFCD02571677 [MDL number]

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

ZINC04092241 [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: 518.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.98
    ACD/KOC (pH 5.5): 2692.91
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.98
    ACD/KOC (pH 7.4): 2692.91
    Polar Surface Area: 44 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 277.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.2805
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -6.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1541
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1378
 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):  8.91E-005 Pa (6.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2395 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.931E+004
      Log Koc:  4.286 

 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 = 3.258 (BCF = 1813)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+005  hours   (7375 days)
    Half-Life from Model Lake : 1.931E+006  hours   (8.047E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0273          2.88         1000       
   Water     6.74            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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