Try beta.chemspider
- 11 of 11 defined stereocentres
(12beta,25R)-12,17-Dihydroxyspirost-4-en-3-one
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)O)C)OC1
InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1
YWWQQPDLTAKFSH-ANLDUCOMSA-N
CSID:9560163, http://www.chemspider.com/Chemical-Structure.9560163.html (accessed 22:33, Apr 24, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.35 (Adapted Stein & Brown method) Melting Pt (deg C): 226.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-014 (Modified Grain method) Subcooled liquid VP: 6.47E-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): 0.03018 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.587E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -12.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7290 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4883 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6803 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2142 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4702 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): 8.63E-010 Pa (6.47E-012 mm Hg) Log Koa (Koawin est ): 17.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+003 Octanol/air (Koa) model: 1.75E+005 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 = 169.1462 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 65.48 Log Koc: 1.816 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 = 3.562 (BCF = 3651) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 1.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+011 hours (4.323E+009 days) Half-Life from Model Lake : 1.132E+012 hours (4.716E+010 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.00219 1.43 1000 Water 2.08 4.32e+003 1000 Soil 67 8.64e+003 1000 Sediment 30.9 3.89e+004 0 Persistence Time: 9.96e+003 hr
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