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Search term: 82747-36-2 (Found by approved synonym)
ChemSpider 2D Image | 6,7-Dihydroxy-4-trifluoromethylcoumarin | C10H5F3O4

6,7-Dihydroxy-4-trifluoromethylcoumarin

  • Molecular FormulaC10H5F3O4
  • Average mass246.139 Da
  • Monoisotopic mass246.013992 Da
  • ChemSpider ID4537953

More details:

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

2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-(trifluoromethyl)- [ACD/Index Name]
6,7-Dihydroxy-4-(trifluormethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dihydroxy-4-(trifluoromethyl)-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Dihydroxy-4-(trifluorométhyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7-Dihydroxy-4-trifluoromethylcoumarin
82747-36-2 [RN]
6,7-Dihydroxy-4-(trifluoromethyl) coumarin
6,7-dihydroxy-4-(trifluoromethyl)chromen-2-one
6,7-DIHYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
F-methyl-4 dihydroxy-6,7 coumarine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37965_FLUKA [DBID]
ZINC00057583 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 380.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 183.9±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 29.79
    ACD/KOC (pH 5.5): 392.00
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 9.34
    ACD/KOC (pH 7.4): 122.92
    Polar Surface Area: 67 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 145.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  4799
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5668.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.4355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5268
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9050
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6418 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2850
      Log Koc:  3.455 

 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 = 0.467 (BCF = 2.93)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.888E+008  hours   (4.12E+007 days)
    Half-Life from Model Lake : 1.079E+010  hours   (4.494E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.39e-005       3.93         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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