ChemSpider 2D Image | BHFF | C17H21F3O3

BHFF

  • Molecular FormulaC17H21F3O3
  • Average mass330.342 Da
  • Monoisotopic mass330.144287 Da
  • ChemSpider ID3537035

More details:






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

2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)- [ACD/Index Name]
3H-Benzofuran-2-one, 5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-
3-Hydroxy-5,7-bis(2-methyl-2-propanyl)-3-(trifluormethyl)-1-benzofuran-2(3H)-on [German] [ACD/IUPAC Name]
3-Hydroxy-5,7-bis(2-methyl-2-propanyl)-3-(trifluoromethyl)-1-benzofuran-2(3H)-one [ACD/IUPAC Name]
3-Hydroxy-5,7-bis(2-méthyl-2-propanyl)-3-(trifluorométhyl)-1-benzofuran-2(3H)-one [French] [ACD/IUPAC Name]
5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2(3H)-one
rac BHFF
123557-91-5 [RN]
5,7-Bis(1,1-dimethylethyl)-3-hydroxy-3(trifluoromethyl)-2(3H)-benzofuranone
More...

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

A2913/0122790 [DBID]
EU-0053641 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 322.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 148.6±27.9 °C
Index of Refraction: 1.499
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1820.97
ACD/KOC (pH 5.5): 7504.24
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1803.86
ACD/KOC (pH 7.4): 7433.75
Polar Surface Area: 47 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 267.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.3E-007 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):  34.44
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3078
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3470
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6630
 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):  8.4E-005 Pa (6.3E-007 mm Hg)
  Log Koa (Koawin est  ): 5.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  5.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  4.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4588 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1461
      Log Koc:  3.165 

 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 = 1.899 (BCF = 79.32)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000258 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.979  hours
    Half-Life from Model Lake :      217.6  hours   (9.068 days)

 Removal In Wastewater Treatment:
    Total removal:              19.84  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.87  percent
    Total to Air:                9.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           15.6         1000       
   Water     4.23            4.32e+003    1000       
   Soil      95.2            8.64e+003    1000       
   Sediment  0.33            3.89e+004    0          
     Persistence Time: 3.77e+003 hr




                    

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