- 6 of 6 defined stereocentres
(1S,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC(=O)[C@H]([C@H]([C@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)C
InChI=1S/C25H36O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-19,21,23,26H,6-8,10,12-13H2,1-5H3/t15-,17+,18+,19+,21-,23+/m0/s1
NPDFVGFXQSJBAA-CKLJVHAJSA-N
CSID:116003, http://www.chemspider.com/Chemical-Structure.116003.html (accessed 10:31, Apr 19, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.69 (Adapted Stein & Brown method) Melting Pt (deg C): 237.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-014 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 2.882 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.503E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -11.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8716 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4491 (weeks-months) Biowin4 (Primary Survey Model) : 3.6354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7558 Biowin6 (MITI Non-Linear Model): 0.1889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0038 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): 5.92E-010 Pa (4.44E-012 mm Hg) Log Koa (Koawin est ): 15.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E+003 Octanol/air (Koa) model: 706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.0371 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.698 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 901.3 Log Koc: 2.955 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.305 (BCF = 202) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 6.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.801E+010 hours (7.505E+008 days) Half-Life from Model Lake : 1.965E+011 hours (8.188E+009 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00466 0.109 1000 Water 17.1 900 1000 Soil 79.7 1.8e+003 1000 Sediment 3.2 8.1e+003 0 Persistence Time: 1.1e+003 hr
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