1,16-Dihydroxy-9,10,14-trimethyl-20,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-diene-11,22-dione
CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O
InChI=1S/C30H44O5/c1-16(2)20-13-23(33)30(8,35-20)25-19(31)14-27(5)21-11-9-17-18(10-12-22(32)26(17,3)4)29(21,7)24(34)15-28(25,27)6/h9,13,16,18-19,21-22,25,31-32H,10-12,14-15H2,1-8H3
NROSHSGZKWDRMB-UHFFFAOYSA-N
CSID:304277, http://www.chemspider.com/Chemical-Structure.304277.html (accessed 02:08, Apr 20, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.01 (Adapted Stein & Brown method) Melting Pt (deg C): 247.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-016 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.07733 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.049E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4191 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5860 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2934 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9629 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): 3.36E-011 Pa (2.52E-013 mm Hg) Log Koa (Koawin est ): 15.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+004 Octanol/air (Koa) model: 1.61E+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 = 243.5240 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.081249 E-17 cm3/molecule-sec Half-Life = 0.088 Days (at 7E11 mol/cm3) Half-Life = 2.103 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 : 227.8 Log Koc: 2.358 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 = 2.965 (BCF = 922.2) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.023E+009 hours (2.51E+008 days) Half-Life from Model Lake : 6.571E+010 hours (2.738E+009 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00616 0.702 1000 Water 5.05 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 14.2 3.89e+004 0 Persistence Time: 5.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight