2,2,2-Trifluoroacetophenone C8H5F3O structure

C8H5F3O structure
Molecular Formula C8H5F3O
Average mass 174.120 Da
Density 1.3±0.1 g/cm3
Boiling Point 165.5±0.0 °C at 760 mmHg
Flash Point 41.7±0.0 °C
Molar Refractivity 36.7±0.3 cm3
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 ACD/Labs Percepta Platform – PhysChem Module

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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
No Hidden
Knowledge base
Become a Member