2,2,2-Trifluoroethyl methacrylate C6H7F3O2 structure

C6H7F3O2 structure
Molecular Formula C6H7F3O2
Average mass 168.114 Da
Density 1.2±0.1 g/cm3
Boiling Point 115.5±0.0 °C at 760 mmHg
Flash Point 16.7±0.0 °C
Molar Refractivity 31.6±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 20.9±3.0 dyne/cm
Molar Volume 142.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 115.5±0.0 °C at 760 mmHg
Vapour Pressure: 19.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.363
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.40
ACD/KOC (pH 5.5): 198.69
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.40
ACD/KOC (pH 7.4): 198.69
Polar Surface Area: 26 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 142.3±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) = 2.18
 Log Kow (Exper. database match) = 1.56
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 101.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -69.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 35.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 59 @ 100 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2921
 log Kow used: 1.56 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 665.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-003 atm-m3/mole
 Group Method: 9.52E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.711E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.56 (exp database)
 Log Kaw used: -1.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.769
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3213
 Biowin2 (Non-Linear Model) : 0.2751
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4549 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5597 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6701
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8073
 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): 4.53E+003 Pa (34 mm Hg)
 Log Koa (Koawin est ): 2.769
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E-010 
 Octanol/air (Koa) model: 1.44E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.39E-008 
 Mackay model : 5.29E-008 
 Octanol/air (Koa) model: 1.15E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.2321 E-12 cm3/molecule-sec
 Half-Life = 0.587 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.040 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 3.84E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 76.09
 Log Koc: 1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.813E-001 L/mol-sec
 Kb Half-Life at pH 8: 28.522 days 
 Kb Half-Life at pH 7: 285.221 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.501 (BCF = 3.171)
 log Kow used: 1.56 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000952 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.121 hours
 Half-Life from Model Lake : 131.9 hours (5.494 days)

 Removal In Wastewater Treatment:
 Total removal: 29.91 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.45 percent
 Total to Air: 28.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.04 8.9 1000 
 Water 61.2 900 1000 
 Soil 32.6 1.8e+003 1000 
 Sediment 0.16 8.1e+003 0 
 Persistence Time: 153 hr




 

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