Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
JFACETXYABVHFD-WXPPGMDDSA-N
CSID:140269, http://www.chemspider.com/Chemical-Structure.140269.html (accessed 16:57, Apr 26, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.80 (Adapted Stein & Brown method) Melting Pt (deg C): 233.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-014 (Modified Grain method) Subcooled liquid VP: 7.28E-012 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): 0.003936 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00031626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.337E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -4.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0536 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3895 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7463 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4625 Biowin6 (MITI Non-Linear Model): 0.0541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5006 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): 9.71E-010 Pa (7.28E-012 mm Hg) Log Koa (Koawin est ): 11.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 0.0305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.709 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.8082 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.615000 E-17 cm3/molecule-sec Half-Life = 0.204 Days (at 7E11 mol/cm3) Half-Life = 4.898 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 : 8.42E+004 Log Koc: 4.925 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.246 (BCF = 1.761e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 5.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2439 hours (101.6 days) Half-Life from Model Lake : 2.678E+004 hours (1116 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.00511 1.12 1000 Water 1.09 4.32e+003 1000 Soil 43.4 8.64e+003 1000 Sediment 55.5 3.89e+004 0 Persistence Time: 9.96e+003 hr
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