ChemSpider 2D Image | 1,1,1-Trifluoroacetone | C3H3F3O

1,1,1-Trifluoroacetone

  • Molecular FormulaC3H3F3O
  • Average mass112.050 Da
  • Monoisotopic mass112.013596 Da
  • ChemSpider ID21111803

More details:






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

1,1,1-?Trifluoroacetone
1,1,1-Trifluoraceton [German] [ACD/IUPAC Name]
1,1,1-Trifluoroacetone [ACD/IUPAC Name]
1,1,1-Trifluoroacétone [French] [ACD/IUPAC Name]
1,1,1-trifluoropropan-2-one
1,1,1-Trifluorpropan-2-on
2-Propanone, 1,1,1-trifluoro- [ACD/Index Name]
"1,1,1-TRIFLUOROPROPAN-2-ONE"
[421-50-1]
1,1,1-Trifluoro-2-propanone
More...

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

91680_FLUKA [DBID]
MFCD00000423 [DBID]
T62804_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 21.5±0.0 °C at 760 mmHg
Vapour Pressure: 865.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -30.6±0.0 °C
Index of Refraction: 1.287
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.22
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.22
Polar Surface Area: 17 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 15.0±3.0 dyne/cm
Molar Volume: 91.6±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) =  0.18
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  26.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  845  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  22 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.226e+004
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.81E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  -3.496  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1806
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5491
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3646
 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):  1.13E+005 Pa (844 mm Hg)
  Log Koa (Koawin est  ): 3.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-011 
       Octanol/air (Koa) model:  1.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.63E-010 
       Mackay model           :  2.13E-009 
       Octanol/air (Koa) model:  9.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0150 E-12 cm3/molecule-sec
      Half-Life =   714.972 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.728
      Log Koc:  0.941 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.81E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      80.43  hours   (3.351 days)
    Half-Life from Model Lake :      966.2  hours   (40.26 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.68            1.7e+004     1000       
   Water     51.2            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 575 hr




                    

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