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4-[(3-Fluorophenyl)amino]-4-oxobutanoate
O=C(Nc1cccc(F)c1)CCC([O-])=O
InChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)/p-1
DEMYDUHFZZUBGL-UHFFFAOYSA-M
CSID:5297520, http://www.chemspider.com/Chemical-Structure.5297520.html (accessed 02:04, Aug 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.31 (Adapted Stein & Brown method) Melting Pt (deg C): 163.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-007 (Modified Grain method) Subcooled liquid VP: 9.66E-006 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): 4902 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.075E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -11.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1199 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6359 (weeks-months) Biowin4 (Primary Survey Model) : 4.1475 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5407 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1252 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): 0.00129 Pa (9.66E-006 mm Hg) Log Koa (Koawin est ): 12.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 0.948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0776 Mackay model : 0.157 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6668 E-12 cm3/molecule-sec Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.12 Log Koc: 1.046 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: 1.05 (estimated) Volatilization from Water: Henry LC: 7.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+010 hours (4.986E+008 days) Half-Life from Model Lake : 1.305E+011 hours (5.439E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.01e-006 13.1 1000 Water 40.1 900 1000 Soil 59.9 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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