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1-(3-Fluorophenyl)-2-butanol
Fc1cc(CC(O)CC)ccc1
InChI=1S/C10H13FO/c1-2-10(12)7-8-4-3-5-9(11)6-8/h3-6,10,12H,2,7H2,1H3
FTBZBGSGZFPJEF-UHFFFAOYSA-N
CSID:16078938, http://www.chemspider.com/Chemical-Structure.16078938.html (accessed 04:59, Jul 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.35 (Adapted Stein & Brown method) Melting Pt (deg C): 20.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00604 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1053 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1791.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-007 atm-m3/mole Group Method: 9.52E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.270E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -4.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0709 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5056 (weeks-months) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3666 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2459 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): 0.765 Pa (0.00574 mm Hg) Log Koa (Koawin est ): 7.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E-006 Octanol/air (Koa) model: 4.84E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000142 Mackay model : 0.000313 Octanol/air (Koa) model: 0.000387 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9466 E-12 cm3/molecule-sec Half-Life = 0.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.8 Log Koc: 2.145 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 = 0.710 (BCF = 5.132) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 9.52E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 799 hours (33.29 days) Half-Life from Model Lake : 8825 hours (367.7 days) Removal In Wastewater Treatment: Total removal: 3.78 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.534 13.5 1000 Water 21.2 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.245 8.1e+003 0 Persistence Time: 998 hr
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