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6,6-Dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol
CCCCCc1cc(c2c(c1)OC(C3C2CC(CC3)O)(C)C)O
InChI=1S/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3
AAIHVZNCFQTVCA-UHFFFAOYSA-N
Date of deprecation: 15:03, Dec 14, 2016 Reason for deprecation: Deprecate record: 3 undefined stereocentres
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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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.44 (Adapted Stein & Brown method) Melting Pt (deg C): 177.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-010 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 1.513 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.48E-012 atm-m3/mole Group Method: 9.96E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.554E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -9.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0362 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5902 (weeks-months) Biowin4 (Primary Survey Model) : 3.6131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4375 Biowin6 (MITI Non-Linear Model): 0.2179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2603 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): 2.91E-006 Pa (2.18E-008 mm Hg) Log Koa (Koawin est ): 15.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.2424 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.85E+004 Log Koc: 4.267 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 = 3.710 (BCF = 5127) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 9.96E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.049E+008 hours (4.371E+006 days) Half-Life from Model Lake : 1.144E+009 hours (4.768E+007 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00204 1.1 1000 Water 4.42 900 1000 Soil 52.8 1.8e+003 1000 Sediment 42.8 8.1e+003 0 Persistence Time: 2.94e+003 hr
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