Try beta.chemspider
- 14 of 14 defined stereocentres
(1alpha,3beta,5beta,11alpha)-1,3,5,11-Tetrahydroxygorgostan-6-one
CC(C)[C@@H](C)[C@@]5(C)C[C@@H]5[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C[C@@H](O)[C@H]1[C@H]3CC(=O)[C@]2(O)C[C@@H](O)C[C@H](O)[C@]12C
InChI=1S/C30H50O5/c1-15(2)17(4)27(5)13-22(27)16(3)20-8-9-21-19-11-25(34)30(35)12-18(31)10-24(33)29(30,7)26(19)23(32)14-28(20,21)6/h15-24,26,31-33,35H,8-14H2,1-7H3/t16-,17+,18-,19-,20+,21-,22+,23+,24-,26+,27+,28+,29+,30+/m0/s1
UUWCPGDVNYWAAR-HARZJQAZSA-N
CSID:9773122, http://www.chemspider.com/Chemical-Structure.9773122.html (accessed 02:25, Jul 2, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.75 (Adapted Stein & Brown method) Melting Pt (deg C): 251.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-016 (Modified Grain method) Subcooled liquid VP: 3.34E-014 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): 0.0232 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.201E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -6.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2612 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8921 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2123 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0735 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): 4.45E-012 Pa (3.34E-014 mm Hg) Log Koa (Koawin est ): 11.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E+005 Octanol/air (Koa) model: 0.0973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5598 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.819 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 : 8.141E+004 Log Koc: 4.911 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 = 3.401 (BCF = 2520) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.826E+004 hours (4094 days) Half-Life from Model Lake : 1.072E+006 hours (4.467E+004 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0206 3.64 1000 Water 3.15 4.32e+003 1000 Soil 65.9 8.64e+003 1000 Sediment 30.9 3.89e+004 0 Persistence Time: 7.02e+003 hr
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