Try beta.chemspider
- 6 of 6 defined stereocentres
(4aS,4bR,6aS,12aS,12bR,14aS)-1,1,4a,6a,12b-Pentamethyl-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@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)O)C)C)(C)C
InChI=1S/C26H38O2/c1-23(2)11-6-12-24(3)20(23)9-13-25(4)21(24)10-14-26(5)22(25)16-17-15-18(27)7-8-19(17)28-26/h7-8,15,20-22,27H,6,9-14,16H2,1-5H3/t20-,21+,22-,24-,25+,26-/m0/s1
RFNMUDSLOPJKMY-TXIQQBFSSA-N
CSID:8560703, http://www.chemspider.com/Chemical-Structure.8560703.html (accessed 12:51, Apr 23, 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) = 7.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.71 (Adapted Stein & Brown method) Melting Pt (deg C): 187.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-007 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): 0.003166 log Kow used: 7.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-007 atm-m3/mole Group Method: 1.69E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.403E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.81 (KowWin est) Log Kaw used: -5.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1321 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4286 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7303 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2503 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7698 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 12.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.0600 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.663E+006 Log Koc: 6.938 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 = 3.695 (BCF = 4957) log Kow used: 7.81 (estimated) Volatilization from Water: Henry LC: 1.69E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6778 hours (282.4 days) Half-Life from Model Lake : 7.411E+004 hours (3088 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00951 2.47 1000 Water 0.746 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.1e+004 hr
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