3-[5-(4-Fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
c1cc(ccc1c2ccc([nH]2)CCC(=O)O)F
InChI=1S/C13H12FNO2/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17/h1-5,7,15H,6,8H2,(H,16,17)
GNXKNUWDTRSSLM-UHFFFAOYSA-N
CSID:616864, http://www.chemspider.com/Chemical-Structure.616864.html (accessed 03:30, Apr 19, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.59 (Adapted Stein & Brown method) Melting Pt (deg C): 151.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-007 (Modified Grain method) Subcooled liquid VP: 8.5E-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): 152.3 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.24 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 : 8.86E-012 atm-m3/mole Group Method: 3.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.907E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -9.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0461 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5665 (weeks-months) Biowin4 (Primary Survey Model) : 3.8417 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2598 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3545 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): 0.00113 Pa (8.5E-006 mm Hg) Log Koa (Koawin est ): 12.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00265 Octanol/air (Koa) model: 0.935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0873 Mackay model : 0.175 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3403 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1602 Log Koc: 3.205 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: 3.14 (estimated) Volatilization from Water: Henry LC: 3.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.47E+008 hours (1.029E+007 days) Half-Life from Model Lake : 2.695E+009 hours (1.123E+008 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 3.06e-005 1.46 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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