Try beta.chemspider
[3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)phenyl]boronic acid
B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
CWLNHPXWZRALFS-UHFFFAOYSA-N
CSID:2053651, http://www.chemspider.com/Chemical-Structure.2053651.html (accessed 10:53, May 4, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.64 (Adapted Stein & Brown method) Melting Pt (deg C): 160.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-009 (Modified Grain method) Subcooled liquid VP: 4.56E-008 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): 110.2 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1377e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.208E-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) : 0.5303 Biowin2 (Non-Linear Model) : 0.2551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4165 (weeks-months) Biowin4 (Primary Survey Model) : 3.5459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0651 Biowin6 (MITI Non-Linear Model): 0.0492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1186 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): 6.08E-006 Pa (4.56E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.493 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4398 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.955 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 904.8 Log Koc: 2.957 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.467 (BCF = 29.28) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.21E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.731E+008 hours (7.212E+006 days) Half-Life from Model Lake : 1.888E+009 hours (7.867E+007 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00094 5.91 1000 Water 13.7 900 1000 Soil 86 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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