ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl trifluoroacetate | C12H7F3O4

4-Methyl-2-oxo-2H-chromen-7-yl trifluoroacetate

  • Molecular FormulaC12H7F3O4
  • Average mass272.177 Da
  • Monoisotopic mass272.029633 Da
  • ChemSpider ID799712

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

4-Methyl-2-oxo-2H-chromen-7-yl trifluoroacetate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-trifluoracetat [German] [ACD/IUPAC Name]
Acetic acid, 2,2,2-trifluoro-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
Trifluoroacétate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(4-methyl-2-oxochromen-7-yl) 2,2,2-trifluoroacetate
4-methyl-2-oxo-2H-chromen-7-yl 2,2,2-trifluoroacetate
4-methyl-2-oxochromen-7-yl 2,2,2-trifluoroacetate
89568-34-3 [RN]
AC1LJ2IT
Acetic acid, trifluoro-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00501575 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 315.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 139.9±22.8 °C
    Index of Refraction: 1.507
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.07
    ACD/KOC (pH 5.5): 780.25
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.07
    ACD/KOC (pH 7.4): 780.25
    Polar Surface Area: 53 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 189.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  916.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -2.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4459
   Biowin2 (Non-Linear Model)     :   0.8366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6672
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8061
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 4.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  3.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  2.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.6700 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.9
      Log Koc:  2.452 

 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 = 0.461 (BCF = 2.888)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.57  hours
    Half-Life from Model Lake :      340.9  hours   (14.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                2.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           1.01         1000       
   Water     42.3            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 466 hr

    Click to predict properties on the Chemicalize site


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