Try beta.chemspider
- 4 of 12 defined stereocentres
(3beta,8xi,9xi,12beta,14xi,16xi,17xi,20xi,22xi)-Spirost-5-en-3,12-diol
O[C@@H]2C/C1=C/CC5C([C@@]1(C)CC2)C[C@@H](O)[C@@]6(C4C(OC3(OCC(CC3)C)C4C)CC56)C
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16?,18-,19?,20?,21?,22?,23+,24?,25-,26+,27?/m0/s1
XWCNCRAHMRTGCU-CKVZRFJWSA-N
CSID:8348964, http://www.chemspider.com/Chemical-Structure.8348964.html (accessed 22:52, Jun 3, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.79 (Adapted Stein & Brown method) Melting Pt (deg C): 215.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-013 (Modified Grain method) Subcooled liquid VP: 3.93E-011 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): 0.001243 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.682E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -8.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3865 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9138 (months ) Biowin4 (Primary Survey Model) : 3.0055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2564 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5325 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): 5.24E-009 Pa (3.93E-011 mm Hg) Log Koa (Koawin est ): 15.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 573 Octanol/air (Koa) model: 1.87E+003 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 = 160.3166 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 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 : 734.5 Log Koc: 2.866 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 = 4.453 (BCF = 2.836e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 5.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.084E+007 hours (8.683E+005 days) Half-Life from Model Lake : 2.273E+008 hours (9.473E+006 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0108 1.12 1000 Water 1.48 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
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