Try beta.chemspider
- 9 of 10 defined stereocentres
(2alpha,3beta,5xi,12alpha,24R)-Lanost-8-ene-2,3,12,24,25-pentol
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CCC4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)C)C
InChI=1S/C30H52O5/c1-17(9-12-23(32)27(4,5)35)18-13-14-29(7)19-10-11-22-26(2,3)25(34)21(31)16-28(22,6)20(19)15-24(33)30(18,29)8/h17-18,21-25,31-35H,9-16H2,1-8H3/t17-,18-,21-,22?,23-,24+,25+,28-,29+,30+/m1/s1
OEIWNDFVSHLYGG-LKRQAXFGSA-N
CSID:113377, http://www.chemspider.com/Chemical-Structure.113377.html (accessed 01:50, Jun 6, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.40 (Adapted Stein & Brown method) Melting Pt (deg C): 254.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-017 (Modified Grain method) Subcooled liquid VP: 1.99E-014 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): 0.03087 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -7.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2282 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6895 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4102 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7431 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): 2.65E-012 Pa (1.99E-014 mm Hg) Log Koa (Koawin est ): 12.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+006 Octanol/air (Koa) model: 1.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.9056 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.12E+006 Log Koc: 6.049 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 = 3.278 (BCF = 1897) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 8.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.573E+006 hours (6.556E+004 days) Half-Life from Model Lake : 1.716E+007 hours (7.152E+005 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00719 0.976 1000 Water 3.81 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 26.8 3.89e+004 0 Persistence Time: 6.18e+003 hr
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