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1,1,3,3-Tetramethyl-6-(2,4,4-trimethyl-2-pentanyl)-5-indanol
CC1(CC(c2c1cc(c(c2)O)C(C)(C)CC(C)(C)C)(C)C)C
InChI=1S/C21H34O/c1-18(2,3)12-19(4,5)16-10-14-15(11-17(16)22)21(8,9)13-20(14,6)7/h10-11,22H,12-13H2,1-9H3
UCPLXKGSKHNLFC-UHFFFAOYSA-N
CSID:2285978, http://www.chemspider.com/Chemical-Structure.2285978.html (accessed 02:03, May 3, 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) = 8.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.55 (Adapted Stein & Brown method) Melting Pt (deg C): 133.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 0.00253 log Kow used: 8.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-006 atm-m3/mole Group Method: 2.68E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.737E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.49 (KowWin est) Log Kaw used: -3.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0164 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7386 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.0456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4211 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 11.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6349 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.733E+005 Log Koc: 5.758 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 = 2.317 (BCF = 207.6) log Kow used: 8.49 (estimated) Volatilization from Water: Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 381.7 hours (15.91 days) Half-Life from Model Lake : 4310 hours (179.6 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0101 2.34 1000 Water 0.754 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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