Try beta.chemspider
- 5 of 5 defined stereocentres
(4S,4aR,5S,8R,8aS)-4-(Decanoyloxy)-5-methyl-7-oxo-8-(3-oxo-1-propen-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid
CCCCCCCCCC(=O)O[C@H]1CC(=C[C@H]2[C@H]1[C@H](CC(=O)[C@H]2C(=C)C=O)C)C(=O)O
InChI=1S/C25H36O6/c1-4-5-6-7-8-9-10-11-22(28)31-21-14-18(25(29)30)13-19-23(17(3)15-26)20(27)12-16(2)24(19)21/h13,15-16,19,21,23-24H,3-12,14H2,1-2H3,(H,29,30)/t16-,19+,21-,23-,24+/m0/s1
VCPVUAOJECJROT-LDSRHLQJSA-N
CSID:167205, http://www.chemspider.com/Chemical-Structure.167205.html (accessed 09:06, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.20 (Adapted Stein & Brown method) Melting Pt (deg C): 234.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.1634 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.553E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -12.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1884 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0463 (weeks ) Biowin4 (Primary Survey Model) : 4.2817 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9957 Biowin6 (MITI Non-Linear Model): 0.6415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3931 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 17.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 1.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3254 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.575750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.631 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 959 Log Koc: 2.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.613E-004 L/mol-sec Kb Half-Life at pH 8: 33.212 years Kb Half-Life at pH 7: 332.118 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 6.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.82E+011 hours (7.584E+009 days) Half-Life from Model Lake : 1.986E+012 hours (8.273E+010 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 7.09e-005 1.45 1000 Water 11.3 360 1000 Soil 67.8 720 1000 Sediment 20.9 3.24e+003 0 Persistence Time: 969 hr
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