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3-Chloro-5-fluoro-2-hydroxybenzonitrile
c1c(cc(c(c1C#N)O)Cl)F
InChI=1S/C7H3ClFNO/c8-6-2-5(9)1-4(3-10)7(6)11/h1-2,11H
QKLCPJJVDFBVBL-UHFFFAOYSA-N
CSID:16179963, http://www.chemspider.com/Chemical-Structure.16179963.html (accessed 13:53, Jul 5, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.70 (Adapted Stein & Brown method) Melting Pt (deg C): 72.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00118 (Modified Grain method) Subcooled liquid VP: 0.00329 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): 999.6 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4359.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-009 atm-m3/mole Group Method: 1.31E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.665E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -6.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0963 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1805 (months ) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3776 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3237 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): 0.439 Pa (0.00329 mm Hg) Log Koa (Koawin est ): 9.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E-006 Octanol/air (Koa) model: 0.00037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000247 Mackay model : 0.000547 Octanol/air (Koa) model: 0.0287 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2948 E-12 cm3/molecule-sec Half-Life = 36.278 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434.5 Log Koc: 2.638 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 = 0.790 (BCF = 6.172) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.31E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.854E+004 hours (2439 days) Half-Life from Model Lake : 6.387E+005 hours (2.661E+004 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0741 871 1000 Water 15.4 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.28e+003 hr
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