Fluoroacetate anion C2H2FO2 structure – Flashcards
Flashcard maker : Carol Rushing
Molecular Formula | C2H2FO2 |
Average mass | 77.035 Da |
Density | |
Boiling Point | 167.9±10.0 °C at 760 mmHg |
Flash Point | 55.3±19.0 °C |
Molar Refractivity | |
Polarizability | |
Surface Tension | |
Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | |
Boiling Point: | 167.9±10.0 °C at 760 mmHg |
Vapour Pressure: | 0.8±0.6 mmHg at 25°C |
Enthalpy of Vaporization: | 44.6±6.0 kJ/mol |
Flash Point: | 55.3±19.0 °C |
Index of Refraction: | |
Molar Refractivity: | |
#H bond acceptors: | 2 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | -0.23 |
ACD/LogD (pH 5.5): | -3.08 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -3.97 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
Polar Surface Area: | 40 Å2 |
Polarizability: | |
Surface Tension: | |
Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.56 (Adapted Stein & Brown method) Melting Pt (deg C): -20.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27 (Modified Grain method) MP (exp database): 35.2 deg C BP (exp database): 168 deg C Subcooled liquid VP: 1.56 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.102e+005 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2395e+005 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -4.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7831 Biowin2 (Non-Linear Model) : 0.9271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3913 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1207 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7279 Biowin6 (MITI Non-Linear Model): 0.1042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 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): 208 Pa (1.56 mm Hg) Log Koa (Koawin est ): 4.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-008 Octanol/air (Koa) model: 5.9E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-007 Mackay model : 1.15E-006 Octanol/air (Koa) model: 4.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5858 E-12 cm3/molecule-sec Half-Life = 18.257 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.201 Log Koc: 0.079 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 = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 475.4 hours (19.81 days) Half-Life from Model Lake : 5260 hours (219.2 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.82 438 1000 Water 38.6 208 1000 Soil 52.5 416 1000 Sediment 0.0674 1.87e+003 0 Persistence Time: 280 hr
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