ChemSpider 2D Image | BTA | C10H7F3O2

BTA

  • Molecular FormulaC10H7F3O2
  • Average mass216.157 Da
  • Monoisotopic mass216.039810 Da
  • ChemSpider ID60910

More details:

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

1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- [ACD/Index Name]
1-Benzoyl-3,3,3-trifluoroacetone
206-307-8 [EINECS]
326-06-7 [RN]
4,4,4-Trifluor-1-phenyl-1,3-butandion [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-phenyl-1,3-butanedione [ACD/IUPAC Name]
4,4,4-Trifluoro-1-phényl-1,3-butanedione [French] [ACD/IUPAC Name]
4,4,4-trifluoro-1-phenylbutane-1,3-dione
BTA
FXFFV1VR [WLN]
More...

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

MFCD00000425 [DBID]
217042_ALDRICH [DBID]
AIDS108403 [DBID]
AIDS-108403 [DBID]
NSC 42628 [DBID]
NSC405720 [DBID]
NSC42628 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 224.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 46.19
ACD/KOC (pH 5.5): 463.74
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 16.13
Polar Surface Area: 34 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 167.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    Subcooled liquid VP: 0.025 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):  4836
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2286.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.410E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -5.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2660
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1856  (months      )
   Biowin4 (Primary Survey Model) :   3.2219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1807
 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):  3.33 Pa (0.025 mm Hg)
  Log Koa (Koawin est  ): 6.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  9.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8545 E-12 cm3/molecule-sec
      Half-Life =     5.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.4
      Log Koc:  1.802 

 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 = -0.753 (BCF = 0.1765)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+004  hours   (689.8 days)
    Half-Life from Model Lake : 1.807E+005  hours   (7530 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.5             138          1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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