Try beta.chemspider
- 5 of 6 defined stereocentres
2-Acetoxy-3-hydroxypropyl (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-phenanthrenecarboxylate
C[C@H]1CC[C@]2([C@@H]3CCCC(C3=CC[C@]2([C@@H]1C(=O)OCC(CO)OC(=O)C)C)(C)C)C
InChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h10,16,18,20-21,26H,7-9,11-15H2,1-6H3/t16-,18?,20+,21-,24-,25-/m0/s1
SNAPRBPUTMWLTO-JLQDTDLSSA-N
CSID:143803, http://www.chemspider.com/Chemical-Structure.143803.html (accessed 07:01, Apr 25, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.78 (Adapted Stein & Brown method) Melting Pt (deg C): 167.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-010 (Modified Grain method) Subcooled liquid VP: 7.09E-009 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): 0.0856 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5026 Biowin2 (Non-Linear Model) : 0.7583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0737 (months ) Biowin4 (Primary Survey Model) : 3.3680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7248 Biowin6 (MITI Non-Linear Model): 0.3571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9567 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): 9.45E-007 Pa (7.09E-009 mm Hg) Log Koa (Koawin est ): 13.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17 Octanol/air (Koa) model: 9.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4676 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8102 Log Koc: 3.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.158E-001 L/mol-sec Kb Half-Life at pH 8: 69.303 days Kb Half-Life at pH 7: 1.897 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.750 (BCF = 5623) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 3.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.055E+006 hours (1.273E+005 days) Half-Life from Model Lake : 3.333E+007 hours (1.389E+006 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0162 1.41 1000 Water 3.76 1.44e+003 1000 Soil 43.2 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 3.57e+003 hr
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