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2-Amino-3-fluoro-3-butenoic acid
C=C(C(C(=O)O)N)F
InChI=1S/C4H6FNO2/c1-2(5)3(6)4(7)8/h3H,1,6H2,(H,7,8)
HMOXWHQSNHKKFM-UHFFFAOYSA-N
CSID:2338702, http://www.chemspider.com/Chemical-Structure.2338702.html (accessed 12:03, Jun 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.99 (Adapted Stein & Brown method) Melting Pt (deg C): 242.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-008 (Modified Grain method) Subcooled liquid VP: 1.54E-005 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): 1.378e+005 log Kow used: -2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5696e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.733E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.58 (KowWin est) Log Kaw used: -6.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9174 Biowin2 (Non-Linear Model) : 0.9557 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3250 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5514 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8872 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): 0.00205 Pa (1.54E-005 mm Hg) Log Koa (Koawin est ): 4.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00146 Octanol/air (Koa) model: 5.58E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0501 Mackay model : 0.105 Octanol/air (Koa) model: 4.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8455 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.166 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.341 Log Koc: 0.638 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: -2.58 (estimated) Volatilization from Water: Henry LC: 2.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.258E+005 hours (9407 days) Half-Life from Model Lake : 2.463E+006 hours (1.026E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.102 8.82 1000 Water 35 208 1000 Soil 64.8 416 1000 Sediment 0.0606 1.87e+003 0 Persistence Time: 372 hr
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