Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,5alpha,6beta,11alpha)-3,5,19-Trihydroxy-9,11-epoxycholest-7-en-6-yl acetate
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4(C2=C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)CO)O)OC(=O)C)O3)C
InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24-,25-,26-,27-,28+,29+/m1/s1
HDUDIWVTPSZRBL-PLIUQPHZSA-N
CSID:10368084, http://www.chemspider.com/Chemical-Structure.10368084.html (accessed 03:12, Jul 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.86 (Adapted Stein & Brown method) Melting Pt (deg C): 240.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 0.228 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -10.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0775 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7178 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4754 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5427 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): 2.84E-011 Pa (2.13E-013 mm Hg) Log Koa (Koawin est ): 14.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+005 Octanol/air (Koa) model: 133 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 = 139.3015 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.921 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 : 5717 Log Koc: 3.757 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 Total Ka (acid-catalyzed) at 25 deg C : 4.083E+015 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 9.572E+014 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.507 (BCF = 321.3) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 6.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+009 hours (8.263E+007 days) Half-Life from Model Lake : 2.163E+010 hours (9.014E+008 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.0117 1.23 1000 Water 6.12 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 3.99 3.89e+004 0 Persistence Time: 4.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight