Try beta.chemspider
- 7 of 7 defined stereocentres
(2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-Methoxy-1,1,4a,6a,9,11b-hexamethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12,13,13a-tetradecahydro-1H-indeno[2,1-a]phenanthrene-2,7-diol
CC1=CC(=C2C(=C1OC)C[C@@H]3[C@@]2(CC[C@H]4[C@@]3(CC[C@@H]5[C@]4(CC[C@@H](C5(C)C)O)C)C)C)O
InChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1
PCJLFCANHKSKCL-XVDIEDCOSA-N
CSID:9479848, http://www.chemspider.com/Chemical-Structure.9479848.html (accessed 03:42, Jul 4, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.50 (Adapted Stein & Brown method) Melting Pt (deg C): 213.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.01307 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: 2.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.173E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3245 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4164 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7276 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2985 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7380 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 16.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 1.39E+004 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 = 231.0987 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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 : 1.325E+006 Log Koc: 6.122 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 = 3.853 (BCF = 7130) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 2.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.616E+008 hours (1.923E+007 days) Half-Life from Model Lake : 5.035E+009 hours (2.098E+008 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00371 1.11 1000 Water 0.748 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.2 3.89e+004 0 Persistence Time: 1.14e+004 hr
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