Try beta.chemspider
- 13 of 14 defined stereocentres
(2alpha,3beta,5alpha,6beta,16xi,25R)-Spirostan-2,3,5,6-tetrol
O1C4[C@H]([C@@H]([C@]12OC[C@@H](CC2)C)C)[C@@]5(C)CC[C@@H]3[C@@]6(C)C[C@@H](O)[C@H](O)C[C@]6(O)[C@H](O)C[C@H]3[C@@H]5C4
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21?,22-,23+,24+,25-,26+,27-/m1/s1
JASYOPOIUHUBJK-SQBZIHAGSA-N
CSID:8248683, http://www.chemspider.com/Chemical-Structure.8248683.html (accessed 23:28, Jun 15, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.40 (Adapted Stein & Brown method) Melting Pt (deg C): 243.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-016 (Modified Grain method) Subcooled liquid VP: 1.19E-013 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): 3.735 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2293.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.332E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -11.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4279 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7864 (months ) Biowin4 (Primary Survey Model) : 2.9325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3903 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6210 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): 1.59E-011 Pa (1.19E-013 mm Hg) Log Koa (Koawin est ): 14.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+005 Octanol/air (Koa) model: 69.7 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 = 108.9140 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1868 Log Koc: 3.271 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 = 1.561 (BCF = 36.43) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 7.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+010 hours (7.002E+008 days) Half-Life from Model Lake : 1.833E+011 hours (7.639E+009 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0616 2.36 1000 Water 15.7 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.342 1.3e+004 0 Persistence Time: 1.61e+003 hr
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