Ethyl fluoroacetate C4H7FO2 structure

C4H7FO2 structure
Molecular Formula C4H7FO2
Average mass 106.096 Da
Density 1.0±0.1 g/cm3
Boiling Point 118.0±8.0 °C at 760 mmHg
Flash Point 30.0±0.0 °C
Molar Refractivity 22.5±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 22.6±3.0 dyne/cm
Molar Volume 103.5±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 118.0±8.0 °C at 760 mmHg
Vapour Pressure: 17.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 30.0±0.0 °C
Index of Refraction: 1.354
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.40
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.40
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 103.5±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) = 0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 80.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
 BP (exp database): 120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.301e+004
 log Kow used: 0.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.63E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.465E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.80 (KowWin est)
 Log Kaw used: -1.723 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.523
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8712
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1049 (weeks )
 Biowin4 (Primary Survey Model) : 3.9236 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8569
 Biowin6 (MITI Non-Linear Model): 0.2314
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9803
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.95E+003 Pa (14.6 mm Hg)
 Log Koa (Koawin est ): 2.523
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-009 
 Octanol/air (Koa) model: 8.18E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-008 
 Mackay model : 1.23E-007 
 Octanol/air (Koa) model: 6.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1285 E-12 cm3/molecule-sec
 Half-Life = 9.478 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 113.737 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.85
 Log Koc: 1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.880E+001 L/mol-sec
 Kb Half-Life at pH 8: 10.240 hours 
 Kb Half-Life at pH 7: 4.267 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.000463 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.354 hours
 Half-Life from Model Lake : 112 hours (4.669 days)

 Removal In Wastewater Treatment:
 Total removal: 18.66 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.52 percent
 Total to Air: 17.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 29.5 227 1000 
 Water 44.4 360 1000 
 Soil 26 720 1000 
 Sediment 0.0862 3.24e+003 0 
 Persistence Time: 185 hr


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