1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-5-hexyn-1-one
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C
InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
ZHXUEUKVDMWSKV-UHFFFAOYSA-N
CSID:54575, http://www.chemspider.com/Chemical-Structure.54575.html (accessed 02:29, Mar 30, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.32 (Adapted Stein & Brown method) Melting Pt (deg C): 151.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-007 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 1.239 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: 6.58E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.222E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -6.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3593 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1449 (months ) Biowin4 (Primary Survey Model) : 3.1249 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3027 Biowin6 (MITI Non-Linear Model): 0.0845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7339 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): 0.000504 Pa (3.78E-006 mm Hg) Log Koa (Koawin est ): 12.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00595 Octanol/air (Koa) model: 0.525 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3808 E-12 cm3/molecule-sec Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.385 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.814E+004 Log Koc: 4.682 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 = 2.134 (BCF = 136) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 6.58E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.542E+006 hours (6.426E+004 days) Half-Life from Model Lake : 1.683E+007 hours (7.01E+005 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.00276 14.7 1000 Water 4.66 1.44e+003 1000 Soil 65 2.88e+003 1000 Sediment 30.4 1.3e+004 0 Persistence Time: 4.01e+003 hr
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