Try beta.chemspider
3,3',5,5,5',5'-Hexamethyl-1,1'-bi(2-cyclohexen-1-yl)-1,1'-diol
CC1=CC(CC(C1)(C)C)(C2(CC(CC(=C2)C)(C)C)O)O
InChI=1S/C18H30O2/c1-13-7-15(3,4)11-17(19,9-13)18(20)10-14(2)8-16(5,6)12-18/h9-10,19-20H,7-8,11-12H2,1-6H3
CBBUQJJELRASKJ-UHFFFAOYSA-N
CSID:218563, http://www.chemspider.com/Chemical-Structure.218563.html (accessed 15:00, Apr 26, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.94 (Adapted Stein & Brown method) Melting Pt (deg C): 131.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.2347 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -3.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1207 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7354 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2480 Biowin6 (MITI Non-Linear Model): 0.0575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6054 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): 0.000168 Pa (1.26E-006 mm Hg) Log Koa (Koawin est ): 9.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0179 Octanol/air (Koa) model: 0.0011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.392 Mackay model : 0.588 Octanol/air (Koa) model: 0.081 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.0498 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.1 Log Koc: 2.299 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 = 3.667 (BCF = 4643) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 384.8 hours (16.03 days) Half-Life from Model Lake : 4338 hours (180.8 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.32 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00486 0.792 1000 Water 2.29 4.32e+003 1000 Soil 54.5 8.64e+003 1000 Sediment 43.2 3.89e+004 0 Persistence Time: 7.71e+003 hr
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