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- Double-bond stereo
[(1E)-3-Phenyl-1-propen-1-yl]boronic acid
B(/C=C/CC1=CC=CC=C1)(O)O
InChI=1S/C9H11BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-6,8,11-12H,7H2/b8-4+
GMGWFDHLFMBIDS-XBXARRHUSA-N
CSID:9216184, http://www.chemspider.com/Chemical-Structure.9216184.html (accessed 07:55, Apr 30, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.74 (Adapted Stein & Brown method) Melting Pt (deg C): 117.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 202.2 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4987e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.836E-010 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) : 0.8532 Biowin2 (Non-Linear Model) : 0.9563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7883 (weeks ) Biowin4 (Primary Survey Model) : 3.5504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2280 Biowin6 (MITI Non-Linear Model): 0.1655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3083 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): 0.000296 Pa (2.22E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.268 Mackay model : 0.448 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.4591 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.0591 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5022 Log Koc: 3.701 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 = 1.573 (BCF = 37.37) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.84E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.628E+006 hours (1.095E+005 days) Half-Life from Model Lake : 2.867E+007 hours (1.194E+006 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.00689 3.79 1000 Water 17.1 360 1000 Soil 82.6 720 1000 Sediment 0.261 3.24e+003 0 Persistence Time: 763 hr
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