Try beta.chemspider
- 6 of 6 defined stereocentres
(2S,4aS,5R,6R,8aR)-5-[(3R)-3-Hydroxy-3-methyl-4-penten-1-yl]-1,1,4a,6-tetramethyldecahydro-2,6-naphthalenediol
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C)O
InChI=1S/C20H36O3/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15+,16-,18-,19-,20+/m0/s1
GHXNUBMJNAHZRP-CJEFFJQMSA-N
CSID:169669, http://www.chemspider.com/Chemical-Structure.169669.html (accessed 12:19, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.61 (Adapted Stein & Brown method) Melting Pt (deg C): 159.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 1.354 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.371 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 : 1.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.687E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -5.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0161 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7935 (months ) Biowin4 (Primary Survey Model) : 2.8952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4140 Biowin6 (MITI Non-Linear Model): 0.0664 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2962 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): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 9.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 0.00156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6744 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1250 Log Koc: 3.097 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 = 2.738 (BCF = 547.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9254 hours (385.6 days) Half-Life from Model Lake : 1.011E+005 hours (4212 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0749 3.7 1000 Water 11.1 1.44e+003 1000 Soil 78.5 2.88e+003 1000 Sediment 10.3 1.3e+004 0 Persistence Time: 1.96e+003 hr
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