Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,4bS,6aS,12aS,12bR,14aS)-4a-(Hydroxymethyl)-1,1,6a,12b-tetramethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthen-10-ol
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]4([C@H]2CC5=C(O4)C=CC(=C5)O)C)(CCCC3(C)C)CO
InChI=1S/C26H38O3/c1-23(2)10-5-11-26(16-27)20(23)8-12-24(3)21(26)9-13-25(4)22(24)15-17-14-18(28)6-7-19(17)29-25/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21-,22-,24+,25-,26+/m0/s1
CAHFNXPSOKAXOL-SQRMQMBQSA-N
CSID:9638526, http://www.chemspider.com/Chemical-Structure.9638526.html (accessed 15:52, Jun 14, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.16 (Adapted Stein & Brown method) Melting Pt (deg C): 207.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-012 (Modified Grain method) Subcooled liquid VP: 4E-010 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): 0.1455 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-012 atm-m3/mole Group Method: 1.94E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.673E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -9.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2832 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5532 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4128 Biowin6 (MITI Non-Linear Model): 0.0718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5315 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): 5.33E-008 Pa (4E-010 mm Hg) Log Koa (Koawin est ): 15.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.2 Octanol/air (Koa) model: 1.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0536 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.205E+005 Log Koc: 5.716 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 = 3.539 (BCF = 3457) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 1.94E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.025E+008 hours (2.511E+007 days) Half-Life from Model Lake : 6.573E+009 hours (2.739E+008 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.00366 2.38 1000 Water 0.978 4.32e+003 1000 Soil 52.3 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
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