Try beta.chemspider
- 7 of 10 defined stereocentres
(2beta,3beta,9xi,14xi,20S,22R)-2,3,20,22,25-Pentahydroxycholesta-7,15-dien-6-one
O=C1\C=C3/C([C@]2(C[C@H](O)[C@H](O)CC12)C)CC[C@]4(C3/C=C\[C@@H]4[C@@](O)(C)[C@H](O)CCC(O)(C)C)C
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6-7,12,16-18,20-23,29-33H,8-11,13-14H2,1-5H3/t16?,17?,18?,20-,21+,22+,23-,25+,26-,27+/m1/s1
YSUNWPSMFFDOPO-MXYIAHLTSA-N
CSID:9571986, http://www.chemspider.com/Chemical-Structure.9571986.html (accessed 18:42, Apr 30, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.44 (Adapted Stein & Brown method) Melting Pt (deg C): 257.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-017 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 36.56 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13392 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 : 5.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.044E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -11.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2746 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7858 (months ) Biowin4 (Primary Survey Model) : 2.9326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4298 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4701 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): 1.65E-012 Pa (1.24E-014 mm Hg) Log Koa (Koawin est ): 13.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+006 Octanol/air (Koa) model: 6.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4414 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 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 : 2.35E+004 Log Koc: 4.371 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 = 0.680 (BCF = 4.784) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 5.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.354E+010 hours (9.808E+008 days) Half-Life from Model Lake : 2.568E+011 hours (1.07E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0251 0.544 1000 Water 34.5 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 1.01e+003 hr
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