Try beta.chemspider
- 6 of 8 defined stereocentres
(5xi,16beta)-16,25-Dihydroxy-20,24-epoxylanost-8-en-3-one
C[C@]12CCC3=C([C@@]1(C[C@@H]([C@@H]2[C@@]4(CCC(O4)C(C)(C)O)C)O)C)CCC5[C@@]3(CCC(=O)C5(C)C)C
InChI=1S/C30H48O4/c1-25(2)21-10-9-19-18(27(21,5)14-12-22(25)32)11-15-28(6)24(20(31)17-29(19,28)7)30(8)16-13-23(34-30)26(3,4)33/h20-21,23-24,31,33H,9-17H2,1-8H3/t20-,21?,23?,24-,27+,28+,29-,30-/m0/s1
ZBCZXCWAUZVUEH-HPOMSTEPSA-N
CSID:168073, http://www.chemspider.com/Chemical-Structure.168073.html (accessed 23:35, Apr 28, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.10 (Adapted Stein & Brown method) Melting Pt (deg C): 228.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-014 (Modified Grain method) Subcooled liquid VP: 5.28E-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): 0.004905 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.426E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -9.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7629 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0106 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3426 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2225 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2446 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): 7.04E-010 Pa (5.28E-012 mm Hg) Log Koa (Koawin est ): 16.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+003 Octanol/air (Koa) model: 3.38E+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 = 188.1953 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 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 : 2078 Log Koc: 3.318 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 = 4.114 (BCF = 1.299e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 3.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.028E+008 hours (1.678E+007 days) Half-Life from Model Lake : 4.395E+009 hours (1.831E+008 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0047 0.998 1000 Water 1.25 4.32e+003 1000 Soil 44.9 8.64e+003 1000 Sediment 53.9 3.89e+004 0 Persistence Time: 9.62e+003 hr
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