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1-Bromo-3-[(2,3-dimethyl-3-buten-2-yl)oxy]-2-phenyl-2-propanol
CC(=C)C(C)(C)OCC(CBr)(c1ccccc1)O
InChI=1S/C15H21BrO2/c1-12(2)14(3,4)18-11-15(17,10-16)13-8-6-5-7-9-13/h5-9,17H,1,10-11H2,2-4H3
KZYWPQSLQVBADF-UHFFFAOYSA-N
CSID:485152, http://www.chemspider.com/Chemical-Structure.485152.html (accessed 19:31, Jul 5, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.66 (Adapted Stein & Brown method) Melting Pt (deg C): 107.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-007 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 19.31 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -7.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0349 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1250 (months ) Biowin4 (Primary Survey Model) : 3.1195 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1672 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3233 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): 0.000812 Pa (6.09E-006 mm Hg) Log Koa (Koawin est ): 10.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00369 Octanol/air (Koa) model: 0.0198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.613 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.5677 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.613 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182.7 Log Koc: 2.262 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 = 2.217 (BCF = 165) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.541E+005 hours (2.309E+004 days) Half-Life from Model Lake : 6.045E+006 hours (2.519E+005 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00895 2.85 1000 Water 9.33 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 1.67 1.3e+004 0 Persistence Time: 2.66e+003 hr
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