Try beta.chemspider
- 8 of 10 defined stereocentres
(2beta,3beta,5beta,14xi,17alpha)-2,3,5,14,20-Pentahydroxy-22,25-epoxycholest-7-en-6-one
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C1(CC[C@H]2[C@](C)(C5CCC(O5)(C)C)O)O
InChI=1S/C27H42O7/c1-22(2)9-8-21(34-22)25(5,31)19-7-11-26(32)16-12-20(30)27(33)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,21,28-29,31-33H,6-11,13-14H2,1-5H3/t15-,17-,18+,19+,21?,23+,24+,25+,26?,27+/m0/s1
UVQAWEDRKUWQCJ-BORUEOTKSA-N
CSID:138746, http://www.chemspider.com/Chemical-Structure.138746.html (accessed 09:47, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.19 (Adapted Stein & Brown method) Melting Pt (deg C): 261.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-017 (Modified Grain method) Subcooled liquid VP: 6.27E-015 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): 53.36 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.924E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6070 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1575 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4635 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3637 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7872 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): 8.36E-013 Pa (6.27E-015 mm Hg) Log Koa (Koawin est ): 12.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+006 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.6268 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 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 : 2108 Log Koc: 3.324 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 = 0.440 (BCF = 2.754) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 1.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+010 hours (4.202E+008 days) Half-Life from Model Lake : 1.1E+011 hours (4.584E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0526 1.48 1000 Water 43.5 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 1.25e+003 hr
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