Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta)-3,17-Dihydroxy-18,20-epoxylanosta-7,9(11)-dien-18-one
CC(C)CCC[C@]1([C@]2(CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C(=O)O1)C)O)C
InChI=1S/C30H46O4/c1-19(2)9-8-14-28(7)30(33)18-17-27(6)21-10-11-22-25(3,4)23(31)13-15-26(22,5)20(21)12-16-29(27,30)24(32)34-28/h10,12,19,22-23,31,33H,8-9,11,13-18H2,1-7H3/t22-,23-,26+,27-,28-,29+,30-/m0/s1
NDXCQFYDQPZSKS-WBLNUXJMSA-N
CSID:161345, http://www.chemspider.com/Chemical-Structure.161345.html (accessed 02:25, Jul 4, 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) = 7.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.77 (Adapted Stein & Brown method) Melting Pt (deg C): 238.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-015 (Modified Grain method) Subcooled liquid VP: 9.82E-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): 0.0004066 log Kow used: 7.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.357E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.53 (KowWin est) Log Kaw used: -6.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2472 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1864 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6064 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4785 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2978 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): 1.31E-010 Pa (9.82E-013 mm Hg) Log Koa (Koawin est ): 14.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+004 Octanol/air (Koa) model: 28.2 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 = 290.7810 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.484 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 4.183E+004 Log Koc: 4.621 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 = 4.080 (BCF = 1.203e+004) log Kow used: 7.53 (estimated) Volatilization from Water: Henry LC: 7.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+005 hours (7341 days) Half-Life from Model Lake : 1.922E+006 hours (8.009E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00186 0.421 1000 Water 0.777 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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