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(3alpha,14beta)-3-Acetoxychol-5-en-24-oate
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/p-1/t16-,19-,20+,21-,22-,23+,25+,26-/m1/s1
JBALICPRCDQXRA-YGSBGBNUSA-M
CSID:10050175, http://www.chemspider.com/Chemical-Structure.10050175.html (accessed 14:29, Jun 14, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.46 (Adapted Stein & Brown method) Melting Pt (deg C): 205.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-010 (Modified Grain method) Subcooled liquid VP: 6.39E-008 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): 0.005106 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.352E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -5.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4282 Biowin2 (Non-Linear Model) : 0.1637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3591 (weeks-months) Biowin4 (Primary Survey Model) : 3.5543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4089 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7423 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): 8.52E-006 Pa (6.39E-008 mm Hg) Log Koa (Koawin est ): 13.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.352 Octanol/air (Koa) model: 2.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.4693 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 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): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+005 Log Koc: 5.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 2.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.579E+004 hours (1908 days) Half-Life from Model Lake : 4.997E+005 hours (2.082E+004 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.0196 1.36 1000 Water 2.07 900 1000 Soil 29.6 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.08e+003 hr
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