ChemSpider 2D Image | 4,7-dimethoxy-5-[5-(trifluoromethyl)isoxazol-3-yl]-1-benzofuran-6-ol | C14H10F3NO5

4,7-dimethoxy-5-[5-(trifluoromethyl)isoxazol-3-yl]-1-benzofuran-6-ol

  • Molecular FormulaC14H10F3NO5
  • Average mass329.228 Da
  • Monoisotopic mass329.051117 Da
  • ChemSpider ID18493821

More details:

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

4,7-Dimethoxy-5-[5-(trifluormethyl)-1,2-oxazol-3-yl]-1-benzofuran-6-ol [German] [ACD/IUPAC Name]
4,7-Dimethoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-1-benzofuran-6-ol [ACD/IUPAC Name]
4,7-Diméthoxy-5-[5-(trifluorométhyl)-1,2-oxazol-3-yl]-1-benzofuran-6-ol [French] [ACD/IUPAC Name]
4,7-dimethoxy-5-[5-(trifluoromethyl)isoxazol-3-yl]-1-benzofuran-6-ol
6-Benzofuranol, 4,7-dimethoxy-5-[5-(trifluoromethyl)-3-isoxazolyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 411.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 202.8±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.06
ACD/KOC (pH 5.5): 371.05
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 29.96
Polar Surface Area: 78 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 227.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-006 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):  26.86
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8988  (months      )
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8274
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  3.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1915 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325E+005
      Log Koc:  5.122 

 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 = 1.543 (BCF = 34.91)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.928E+008  hours   (3.303E+007 days)
    Half-Life from Model Lake : 8.649E+009  hours   (3.604E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.29e-005       1.26         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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