Try beta.chemspider
- 12 of 13 defined stereocentres
(3beta,5alpha,6beta,22xi,25R)-3,6-Dihydroxyspirostan-2-one
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC(=O)[C@@H](C6)O)C)O)C)C)OC1
InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,23+,24+,25+,26-,27?/m1/s1
BTSHHJQHTVNSLW-WRPNYKIDSA-N
CSID:154466, http://www.chemspider.com/Chemical-Structure.154466.html (accessed 18:25, Apr 27, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.63 (Adapted Stein & Brown method) Melting Pt (deg C): 228.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-014 (Modified Grain method) Subcooled liquid VP: 4.71E-012 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): 0.1138 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.575E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -8.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3873 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8559 (months ) Biowin4 (Primary Survey Model) : 2.9602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3328 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8114 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): 6.28E-010 Pa (4.71E-012 mm Hg) Log Koa (Koawin est ): 13.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+003 Octanol/air (Koa) model: 4.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.0622 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.687 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 : 67.81 Log Koc: 1.831 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 = 3.031 (BCF = 1075) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 9.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.352E+007 hours (5.635E+005 days) Half-Life from Model Lake : 1.475E+008 hours (6.147E+006 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0619 3.37 1000 Water 9.39 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 2.19e+003 hr
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