ChemSpider 2D Image | 4-[4-(4-Methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-1,3-benzenediol | C17H12F3NO4

4-[4-(4-Methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-1,3-benzenediol

  • Molecular FormulaC17H12F3NO4
  • Average mass351.277 Da
  • Monoisotopic mass351.071838 Da
  • ChemSpider ID21349455

More details:

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

1,3-Benzenediol, 4-[4-(4-methoxyphenyl)-3-(trifluoromethyl)-5-isoxazolyl]- [ACD/Index Name]
4-[4-(4-Methoxyphenyl)-3-(trifluormethyl)-1,2-oxazol-5-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[4-(4-Methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-[4-(4-Méthoxyphényl)-3-(trifluorométhyl)-1,2-oxazol-5-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
4-(4-(4-methoxyphenyl)-3-(trifluoromethyl)isoxazol-5-yl)benzene-1,3-diol
4-[4-(4-methoxyphenyl)-3-(trifluoromethyl)isoxazol-5-yl]benzene-1,3-diol
879564-46-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 252.8±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.16
    ACD/KOC (pH 5.5): 1303.84
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 119.81
    ACD/KOC (pH 7.4): 987.67
    Polar Surface Area: 76 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 250.4±3.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-011  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  12.5
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -13.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4234
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9646  (months      )
   Biowin4 (Primary Survey Model) :   3.2230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  8.12E-007 Pa (6.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  2.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.814E+006
      Log Koc:  6.259 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.9E+011  hours   (2.458E+010 days)
    Half-Life from Model Lake : 6.436E+012  hours   (2.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.67e-006       1.28         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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