ChemSpider 2D Image | 4,7-Dimethoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3(2H)-ylidene]-1-benzofuran-6(5H)-one | C14H10F3NO5

4,7-Dimethoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3(2H)-ylidene]-1-benzofuran-6(5H)-one

  • Molecular FormulaC14H10F3NO5
  • Average mass329.228 Da
  • Monoisotopic mass329.051117 Da
  • ChemSpider ID5184514

More details:

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

4,7-Dimethoxy-5-[5-(trifluormethyl)-1,2-oxazol-3(2H)-yliden]-1-benzofuran-6(5H)-on [German] [ACD/IUPAC Name]
4,7-Dimethoxy-5-[5-(trifluoromethyl)-1,2-oxazol-3(2H)-ylidene]-1-benzofuran-6(5H)-one [ACD/IUPAC Name]
4,7-Diméthoxy-5-[5-(trifluorométhyl)-1,2-oxazol-3(2H)-ylidène]-1-benzofuran-6(5H)-one [French] [ACD/IUPAC Name]
6(5H)-Benzofuranone, 4,7-dimethoxy-5-[5-(trifluoromethyl)-3(2H)-isoxazolylidene]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 50.53
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 50.53
Polar Surface Area: 66 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 213.8±5.0 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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1445
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9257e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9649
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   3.0469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7073
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  5.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.00399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.4391 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.515 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.735000 E-17 cm3/molecule-sec
      Half-Life =     0.200 Days (at 7E11 mol/cm3)
      Half-Life =      4.796 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.52
      Log Koc:  1.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+006  hours   (4.754E+004 days)
    Half-Life from Model Lake : 1.245E+007  hours   (5.187E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00893         0.746        1000       
   Water     45.8            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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