Try beta.chemspider
- Double-bond stereo
- 11 of 11 defined stereocentres
Methyl (3alpha,5beta,7alpha,12alpha,24E)-3,7,12-trihydroxycholest-24-en-26-oate
C[C@H](CC/C=C(\C)/C(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI=1S/C28H46O5/c1-16(7-6-8-17(2)26(32)33-5)20-9-10-21-25-22(15-24(31)28(20,21)4)27(3)12-11-19(29)13-18(27)14-23(25)30/h8,16,18-25,29-31H,6-7,9-15H2,1-5H3/b17-8+/t16-,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
SZDHRKMCESZUCV-WKGGVHHNSA-N
CSID:4943872, http://www.chemspider.com/Chemical-Structure.4943872.html (accessed 05:20, Apr 30, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.73 (Adapted Stein & Brown method) Melting Pt (deg C): 234.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-015 (Modified Grain method) Subcooled liquid VP: 5.44E-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): 0.05276 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: 3.62E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.473E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8098 Biowin2 (Non-Linear Model) : 0.6047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3726 (weeks-months) Biowin4 (Primary Survey Model) : 3.4906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5921 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3720 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): 7.25E-011 Pa (5.44E-013 mm Hg) Log Koa (Koawin est ): 13.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+004 Octanol/air (Koa) model: 3.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3302 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 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 : 3.431E+004 Log Koc: 4.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.241 (BCF = 1741) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.885E+006 hours (2.452E+005 days) Half-Life from Model Lake : 6.42E+007 hours (2.675E+006 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0451 1.59 1000 Water 10.4 900 1000 Soil 58.9 1.8e+003 1000 Sediment 30.7 8.1e+003 0 Persistence Time: 1.55e+003 hr
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