Methyl trifluoroacetate C3H3F3O2 structure

C3H3F3O2 structure
Molecular Formula C3H3F3O2
Average mass 128.050 Da
Density 1.3±0.1 g/cm3
Boiling Point 40.2±3.0 °C at 760 mmHg
Flash Point -7.2±0.0 °C
Molar Refractivity 18.2±0.3 cm3
Polarizability 7.2±0.5 10-24cm3
Surface Tension 17.3±3.0 dyne/cm
Molar Volume 97.9±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 40.2±3.0 °C at 760 mmHg
Vapour Pressure: 426.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.5±3.0 kJ/mol
Flash Point: -7.2±0.0 °C
Index of Refraction: 1.298
Molar Refractivity: 18.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 64.18
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 64.18
Polar Surface Area: 26 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 17.3±3.0 dyne/cm
Molar Volume: 97.9±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) = 0.79
 Log Kow (Exper. database match) = 0.60
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 34.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): -98.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 381 (Mean VP of Antoine & Grain methods)
 BP (exp database): 43.25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.876e+004
 log Kow used: 0.60 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.232E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.60 (exp database)
 Log Kaw used: -1.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.849
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3403
 Biowin2 (Non-Linear Model) : 0.4014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5434 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6176 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7275
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9284
 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): 5.05E+004 Pa (379 mm Hg)
 Log Koa (Koawin est ): 1.849
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.94E-011 
 Octanol/air (Koa) model: 1.73E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.14E-009 
 Mackay model : 4.75E-009 
 Octanol/air (Koa) model: 1.39E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0490 E-12 cm3/molecule-sec
 Half-Life = 218.464 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.45E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.65
 Log Koc: 1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.064E+004 L/mol-sec
 Kb Half-Life at pH 8: 1.086 minutes
 Kb Half-Life at pH 7: 10.855 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.60 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00138 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.635 hours
 Half-Life from Model Lake : 112.7 hours (4.697 days)

 Removal In Wastewater Treatment:
 Total removal: 37.24 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.22 percent
 Total to Air: 35.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.7 4.94e+003 1000 
 Water 47.2 900 1000 
 Soil 10.1 1.8e+003 1000 
 Sediment 0.0941 8.1e+003 0 
 Persistence Time: 192 hr


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