ChemSpider 2D Image | 2,2,2-Trifluoroacetophenone | C8H5F3O

2,2,2-Trifluoroacetophenone

  • Molecular FormulaC8H5F3O
  • Average mass174.120 Da
  • Monoisotopic mass174.029251 Da
  • ChemSpider ID9521

More details:

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

2,2,2-Trifluor-1-phenylethanon [German] [ACD/IUPAC Name]
2,2,2-trifluoro-1-phenylethan-1-one
2,2,2-Trifluoro-1-phenylethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-phényléthanone [French] [ACD/IUPAC Name]
2,2,2-Trifluoroacetophenone
207-103-1 [EINECS]
434-45-7 [RN]
Acetophenone, 2,2,2-trifluoro-
Acetophenone, 2,2,2-trifluoro- (8CI)
Ethanone, 2,2,2-trifluoro-1-phenyl- [ACD/Index Name]
More...

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

6T7L1UPY09 [DBID]
MFCD00000420 [DBID]
107840_ALDRICH [DBID]
91685_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 42752 [DBID]
NSC42752 [DBID]
UNII:6T7L1UPY09 [DBID]
UNII-6T7L1UPY09 [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: 165.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.12
ACD/KOC (pH 5.5): 480.24
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.12
ACD/KOC (pH 7.4): 480.24
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.09
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  153 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  857.3
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.327E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -2.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2792
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1852
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 4.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  1.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  8.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.6
      Log Koc:  2.309 

 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 = 0.116 (BCF = 1.305)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.34  hours
    Half-Life from Model Lake :      234.4  hours   (9.765 days)

 Removal In Wastewater Treatment:
    Total removal:               6.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                3.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.34            144          1000       
   Water     26.5            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 658 hr

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