Try beta.chemspider
(2,3-dimethoxyphenyl)boron
[B]c1cccc(c1OC)OC
InChI=1S/C8H9BO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3
PEANQTJEEGCSEB-UHFFFAOYSA-N
CSID:4900354, http://www.chemspider.com/Chemical-Structure.4900354.html (accessed 02:33, Jul 2, 2024)
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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.02 (Adapted Stein & Brown method) Melting Pt (deg C): 12.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3029 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.81 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]: 3.010E-005 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) : 0.9400 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7515 (weeks ) Biowin4 (Primary Survey Model) : 3.7856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6819 Biowin6 (MITI Non-Linear Model): 0.7756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7467 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): 56.3 Pa (0.422 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-006 Mackay model : 4.27E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2604 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.335 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 141.5 Log Koc: 2.151 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 = 0.561 (BCF = 3.641) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 3.01E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 25.07 hours (1.045 days) Half-Life from Model Lake : 376.2 hours (15.67 days) Removal In Wastewater Treatment: Total removal: 3.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 1.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.83 12.7 1000 Water 36.5 360 1000 Soil 61.6 720 1000 Sediment 0.0942 3.24e+003 0 Persistence Time: 352 hr
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