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4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1-indanone
Cc1c(c(c(c2c1C(=O)C(C2)(C)C)O)C)CCO
InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
IWRJCMQFEMXOML-UHFFFAOYSA-N
CSID:2342022, http://www.chemspider.com/Chemical-Structure.2342022.html (accessed 07:10, Apr 25, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.78 (Adapted Stein & Brown method) Melting Pt (deg C): 163.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-007 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): 586.3 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5997.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.475E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -11.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9454 Biowin2 (Non-Linear Model) : 0.8377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3328 (weeks-months) Biowin4 (Primary Survey Model) : 3.2088 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4059 Biowin6 (MITI Non-Linear Model): 0.2526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7968 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 14.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.0195 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188 Log Koc: 2.274 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 = 0.249 (BCF = 1.774) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 5.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.616E+010 hours (6.732E+008 days) Half-Life from Model Lake : 1.763E+011 hours (7.344E+009 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 2.48e-006 3.52 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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