Try beta.chemspider
1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C
InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3
FPMQKXQOBKDVHF-UHFFFAOYSA-N
CSID:3680296, http://www.chemspider.com/Chemical-Structure.3680296.html (accessed 04:56, Jun 1, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.09 (Adapted Stein & Brown method) Melting Pt (deg C): 234.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-015 (Modified Grain method) Subcooled liquid VP: 5.29E-013 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): 0.006622 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -8.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0738 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3869 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6323 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2530 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5135 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): 7.05E-011 Pa (5.29E-013 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+004 Octanol/air (Koa) model: 36.1 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 = 167.1991 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 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 : 3.83E+004 Log Koc: 4.583 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 = 3.984 (BCF = 9647) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.378E+006 hours (2.658E+005 days) Half-Life from Model Lake : 6.958E+007 hours (2.899E+006 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.00535 1.09 1000 Water 1.46 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 51.6 3.89e+004 0 Persistence Time: 9.2e+003 hr
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