Try beta.chemspider
1-Octen-1-ylboronic acid
B(C=CCCCCCC)(O)O
InChI=1S/C8H17BO2/c1-2-3-4-5-6-7-8-9(10)11/h7-8,10-11H,2-6H2,1H3
RBTAJLKAPFBZDQ-UHFFFAOYSA-N
CSID:2053973, http://www.chemspider.com/Chemical-Structure.2053973.html (accessed 13:09, Jul 26, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.29 (Adapted Stein & Brown method) Melting Pt (deg C): 94.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-006 (Modified Grain method) Subcooled liquid VP: 1.44E-005 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): 49.47 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81161 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]: 1.274E-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) : 0.7817 Biowin2 (Non-Linear Model) : 0.9332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1527 (weeks ) Biowin4 (Primary Survey Model) : 3.8917 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5078 Biowin6 (MITI Non-Linear Model): 0.5610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4217 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00192 Pa (1.44E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00156 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0534 Mackay model : 0.111 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3841 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.9841 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.808 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): 0.0823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2665 Log Koc: 3.426 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 = 2.148 (BCF = 140.7) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.27E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.74E+004 hours (2392 days) Half-Life from Model Lake : 6.263E+005 hours (2.61E+004 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.14 3.74 1000 Water 19.2 360 1000 Soil 79.4 720 1000 Sediment 1.29 3.24e+003 0 Persistence Time: 624 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight