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4-Fluoro-3-hydroxybenzaldehyde
c1cc(c(cc1C=O)O)F
InChI=1S/C7H5FO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
DOULGHINSFURSM-UHFFFAOYSA-N
CSID:510934, http://www.chemspider.com/Chemical-Structure.510934.html (accessed 18:25, Apr 25, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.25 (Adapted Stein & Brown method) Melting Pt (deg C): 45.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0164 (Modified Grain method) Subcooled liquid VP: 0.0252 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): 1.909e+004 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-009 atm-m3/mole Group Method: 9.74E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.584E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -7.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2713 Biowin2 (Non-Linear Model) : 0.1941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5613 (weeks-months) Biowin4 (Primary Survey Model) : 3.8954 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8130 Biowin6 (MITI Non-Linear Model): 0.1285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7531 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): 3.36 Pa (0.0252 mm Hg) Log Koa (Koawin est ): 8.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-007 Octanol/air (Koa) model: 9.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-005 Mackay model : 7.14E-005 Octanol/air (Koa) model: 0.00786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7238 E-12 cm3/molecule-sec Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.648 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.49 Log Koc: 1.942 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 = 0.401 (BCF = 2.52) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 9.74E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.115E+004 hours (2965 days) Half-Life from Model Lake : 7.763E+005 hours (3.235E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0994 11.3 1000 Water 35.3 900 1000 Soil 64.5 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.06e+003 hr
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