ChemSpider 2D Image | Ethyl 6,7,8-trifluoro-4-oxo-4H-chromene-3-carboxylate | C12H7F3O4

Ethyl 6,7,8-trifluoro-4-oxo-4H-chromene-3-carboxylate

  • Molecular FormulaC12H7F3O4
  • Average mass272.177 Da
  • Monoisotopic mass272.029633 Da
  • ChemSpider ID667941

More details:

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

4H-1-Benzopyran-3-carboxylic acid, 6,7,8-trifluoro-4-oxo-, ethyl ester [ACD/Index Name]
6,7,8-Trifluoro-4-oxo-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6,7,8-Trifluoro-4-oxo-4H-chromene-3-carboxylic acid ethyl ester
Ethyl 6,7,8-trifluoro-4-oxo-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-6,7,8-trifluor-4-oxo-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
302935-50-8 [RN]
6,7,8-Trifluoro-4-oxo-4H-1-benzopyran-3-carboxylic acid ethyl ester

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

BAS 00533393 [DBID]
IFLab1_000490 [DBID]
ZINC00238331 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 347.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 158.5±22.8 °C
Index of Refraction: 1.521
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.32
ACD/KOC (pH 5.5): 361.63
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.32
ACD/KOC (pH 7.4): 361.63
Polar Surface Area: 53 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 181.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000443 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):  148.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6755
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5715
 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):  0.0591 Pa (0.000443 mm Hg)
  Log Koa (Koawin est  ): 9.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-005 
       Octanol/air (Koa) model:  0.000634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.0483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6834 E-12 cm3/molecule-sec
      Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.7
      Log Koc:  2.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.334 (BCF = 2.156)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.788E+005  hours   (1.578E+004 days)
    Half-Life from Model Lake : 4.132E+006  hours   (1.722E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0076          12.3         1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.31e+003 hr

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