2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-5,5-dimethyl-1,3-cyclohexanedione
CC1(CC(=O)C(C(=O)C1)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C
InChI=1S/C23H34O3/c1-21(2,3)16-10-14(11-17(20(16)26)22(4,5)6)9-15-18(24)12-23(7,8)13-19(15)25/h10-11,15,26H,9,12-13H2,1-8H3
NHPOEGRDVKMVPV-UHFFFAOYSA-N
CSID:1459134, http://www.chemspider.com/Chemical-Structure.1459134.html (accessed 05:53, Oct 3, 2023)
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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.54 (Adapted Stein & Brown method) Melting Pt (deg C): 192.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-010 (Modified Grain method) Subcooled liquid VP: 5.43E-008 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): 0.1853 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.426E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -9.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2092 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7071 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7969 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1640 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0195 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): 7.24E-006 Pa (5.43E-008 mm Hg) Log Koa (Koawin est ): 15.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.414 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3761 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.015E+004 Log Koc: 4.304 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 = 3.406 (BCF = 2544) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 2.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.33E+008 hours (1.804E+007 days) Half-Life from Model Lake : 4.724E+009 hours (1.968E+008 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 6.01e-005 10.5 1000 Water 1.29 4.32e+003 1000 Soil 62 8.64e+003 1000 Sediment 36.7 3.89e+004 0 Persistence Time: 1.27e+004 hr
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