- 2 of 3 defined stereocentres
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2CC(CC3)C)(C)C)O
InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14?,16-,17-/m1/s1
XKRHRBJLCLXSGE-VNCLPFQGSA-N
CSID:13178711, http://www.chemspider.com/Chemical-Structure.13178711.html (accessed 21:34, Mar 28, 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.34 (Adapted Stein & Brown method) Melting Pt (deg C): 154.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.01026 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-007 atm-m3/mole Group Method: 8.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.736E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -5.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8784 Biowin2 (Non-Linear Model) : 0.9501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4346 (weeks-months) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2826 Biowin6 (MITI Non-Linear Model): 0.0992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4726 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 12.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.9321 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.118E+005 Log Koc: 5.787 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 = 3.874 (BCF = 7487) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 8.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1175 hours (48.95 days) Half-Life from Model Lake : 1.296E+004 hours (540.2 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0169 1.13 1000 Water 1.95 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.1e+003 hr
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