- 9 of 9 defined stereocentres
Methyl (3alpha,7alpha)-3,7-dihydroxychol-4-en-24-oate
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C[C@@H](CC[C@]34C)O)O)C
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h13,15,17-21,23,26-27H,5-12,14H2,1-4H3/t15-,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
LEMNKDYZZKCTCV-DCUNTRSVSA-N
CSID:166529, http://www.chemspider.com/Chemical-Structure.166529.html (accessed 13:13, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.06 (Adapted Stein & Brown method) Melting Pt (deg C): 201.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-012 (Modified Grain method) Subcooled liquid VP: 2.76E-010 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): 0.09303 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -6.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6787 Biowin2 (Non-Linear Model) : 0.5330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3410 (weeks-months) Biowin4 (Primary Survey Model) : 3.4450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5785 Biowin6 (MITI Non-Linear Model): 0.1036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5041 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): 3.68E-008 Pa (2.76E-010 mm Hg) Log Koa (Koawin est ): 11.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 81.5 Octanol/air (Koa) model: 0.233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6787 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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 : 3645 Log Koc: 3.562 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.347 (BCF = 2226) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 4.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.511E+005 hours (1.046E+004 days) Half-Life from Model Lake : 2.74E+006 hours (1.141E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0344 1.28 1000 Water 9.19 900 1000 Soil 54.3 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 1.67e+003 hr
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