Try beta.chemspider
2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]tetrahydro-2H-pyran
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OC3CCCCO3
InChI=1S/C17H25BO4/c1-16(2)17(3,4)22-18(21-16)13-8-7-9-14(12-13)20-15-10-5-6-11-19-15/h7-9,12,15H,5-6,10-11H2,1-4H3
RIOLVUFARFCCCE-UHFFFAOYSA-N
CSID:10610007, http://www.chemspider.com/Chemical-Structure.10610007.html (accessed 07:52, Jul 8, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.40 (Adapted Stein & Brown method) Melting Pt (deg C): 124.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-006 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 17.27 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.58 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]: 1.595E-007 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) : 0.0194 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0359 (months ) Biowin4 (Primary Survey Model) : 3.1694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2650 Biowin6 (MITI Non-Linear Model): 0.0538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0522 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): 0.00892 Pa (6.69E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000336 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0262 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9963 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.704E+004 Log Koc: 4.231 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 = 1.849 (BCF = 70.66) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.59E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6406 hours (266.9 days) Half-Life from Model Lake : 7.003E+004 hours (2918 days) Removal In Wastewater Treatment: Total removal: 9.39 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.131 5.58 1000 Water 14.1 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.754 1.3e+004 0 Persistence Time: 1.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight