Try beta.chemspider
3,20,22-Trihydroxy-6-oxocholesta-4,7-dien-2-yl acetate
CC(C)CCC(C(C)(C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)OC(=O)C)O)C)O)O
InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3
RMENLPCGRPPGAV-UHFFFAOYSA-N
CSID:4416746, http://www.chemspider.com/Chemical-Structure.4416746.html (accessed 21:45, May 4, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.80 (Adapted Stein & Brown method) Melting Pt (deg C): 248.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-016 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 0.1396 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.337E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -11.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4616 Biowin2 (Non-Linear Model) : 0.0378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9206 (months ) Biowin4 (Primary Survey Model) : 3.1480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4181 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4281 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): 6.55E-012 Pa (4.91E-014 mm Hg) Log Koa (Koawin est ): 16.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E+005 Octanol/air (Koa) model: 2.69E+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 = 130.4739 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 4455 Log Koc: 3.649 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.711 (BCF = 513.6) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.157E+010 hours (8.988E+008 days) Half-Life from Model Lake : 2.353E+011 hours (9.805E+009 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0297 1.22 1000 Water 11.8 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 9.92 1.3e+004 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight