Try beta.chemspider
- Double-bond stereo
(2E)-2-Buten-1-ylboronic acid
B(C/C=C/C)(O)O
InChI=1S/C4H9BO2/c1-2-3-4-5(6)7/h2-3,6-7H,4H2,1H3/b3-2+
IXSKGWZJVNAIOD-NSCUHMNNSA-N
CSID:9979348, http://www.chemspider.com/Chemical-Structure.9979348.html (accessed 02:59, Jul 2, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.64 (Adapted Stein & Brown method) Melting Pt (deg C): 56.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000388 (Modified Grain method) Subcooled liquid VP: 0.000755 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): 3862 log Kow used: 1.73 (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: 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]: 1.321E-008 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) : 0.8084 Biowin2 (Non-Linear Model) : 0.9687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2767 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4771 Biowin6 (MITI Non-Linear Model): 0.5367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3177 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): 0.101 Pa (0.000755 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00108 Mackay model : 0.00238 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2170 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.8170 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.205 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 Log Koc: 2.362 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 = 0.636 (BCF = 4.322) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.431E+004 hours (1846 days) Half-Life from Model Lake : 4.834E+005 hours (2.014E+004 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.161 1.43 1000 Water 30.7 208 1000 Soil 69 416 1000 Sediment 0.0781 1.87e+003 0 Persistence Time: 305 hr
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