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- 9 of 9 defined stereocentres
(3beta,9beta)-9,19-Cyclolanostan-3-ol
C[C@@H]([C@@H]1[C@@]2([C@]([C@H]3[C@]4([C@]5(C4)[C@H]([C@@]([C@H](CC5)O)(C)C)CC3)CC2)(CC1)C)C)CCCC(C)C
InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
YABASAWVVRQMEU-YBXTVTTCSA-N
CSID:10218455, http://www.chemspider.com/Chemical-Structure.10218455.html (accessed 07:48, May 13, 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) = 10.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.16 (Adapted Stein & Brown method) Melting Pt (deg C): 186.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 8.5E-009 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): 4.942e-006 log Kow used: 10.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8663e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-004 atm-m3/mole Group Method: 1.62E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.963E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.68 (KowWin est) Log Kaw used: -2.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2175 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3511 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5914 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2129 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4354 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): 1.13E-006 Pa (8.5E-009 mm Hg) Log Koa (Koawin est ): 12.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65 Octanol/air (Koa) model: 1.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7565 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.096E+006 Log Koc: 6.785 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 = 0.500 (BCF = 3.162) log Kow used: 10.68 (estimated) Volatilization from Water: Henry LC: 1.62E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 76.95 hours (3.206 days) Half-Life from Model Lake : 1013 hours (42.21 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0219 7.61 1000 Water 0.703 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 56.2 3.89e+004 0 Persistence Time: 1.16e+004 hr
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