Try beta.chemspider
- 7 of 7 defined stereocentres
(24S)-24,25-Dihydroxylanosta-7,9(11)-dien-3-one
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,25+,28-,29-,30+/m1/s1
AAJIHHYEPHRIET-XEFAKFPISA-N
CSID:66034, http://www.chemspider.com/Chemical-Structure.66034.html (accessed 12:20, Jun 10, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.64 (Adapted Stein & Brown method) Melting Pt (deg C): 219.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-011 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): 0.001977 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.228E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -6.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2240 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2668 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5288 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1268 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7987 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): 2.75E-009 Pa (2.06E-011 mm Hg) Log Koa (Koawin est ): 13.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 8.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.7465 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.787 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 : 2.288E+004 Log Koc: 4.360 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 = 4.561 (BCF = 3.637e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 4.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.708E+005 hours (1.128E+004 days) Half-Life from Model Lake : 2.955E+006 hours (1.231E+005 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00182 0.399 1000 Water 0.891 4.32e+003 1000 Soil 40.8 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.03e+004 hr
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