Try beta.chemspider
(5-Amino-2-fluorophenyl)boronic acid
B(c1cc(ccc1F)N)(O)O
InChI=1S/C6H7BFNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H,9H2
CDZMVORRMKESPD-UHFFFAOYSA-N
CSID:3871235, http://www.chemspider.com/Chemical-Structure.3871235.html (accessed 11:48, Jun 1, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.25 (Adapted Stein & Brown method) Melting Pt (deg C): 131.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method) Subcooled liquid VP: 2E-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): 1.058e+004 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3700 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3149 (weeks-months) Biowin4 (Primary Survey Model) : 3.5293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1355 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2720 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6146 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.7 Log Koc: 2.563 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: 0.98 (estimated) Volatilization from Water: Henry LC: 3.28E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.225E+008 hours (9.27E+006 days) Half-Life from Model Lake : 2.427E+009 hours (1.011E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.22e-005 7.01 1000 Water 40.9 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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