- 5 of 5 defined stereocentres
(1S,3S,4aS,5S,9aS)-4a-Methyl-5-[(2-methyl-2-propanyl)oxy]-9-oxodecahydrocyclohepta[c]pyran-1,3-diyl diacetate
O=C(O[C@@H]2O[C@@H](OC(=O)C)[C@H]1C(=O)CCC[C@H](OC(C)(C)C)[C@@]1(C)C2)C
InChI=1S/C19H30O7/c1-11(20)23-15-10-19(6)14(26-18(3,4)5)9-7-8-13(22)16(19)17(25-15)24-12(2)21/h14-17H,7-10H2,1-6H3/t14-,15+,16+,17+,19+/m0/s1
NAPCNYHQFSWEQN-SEFVSHJNSA-N
CSID:9069241, http://www.chemspider.com/Chemical-Structure.9069241.html (accessed 10:37, Mar 29, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.37 (Adapted Stein & Brown method) Melting Pt (deg C): 126.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-007 (Modified Grain method) Subcooled liquid VP: 8.61E-006 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): 491.7 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: 4.55E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.208E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1362 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1969 (months ) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6846 Biowin6 (MITI Non-Linear Model): 0.2118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1947 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): 0.00115 Pa (8.61E-006 mm Hg) Log Koa (Koawin est ): 13.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00261 Octanol/air (Koa) model: 5.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0862 Mackay model : 0.173 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0861 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.611E-003 L/mol-sec Kb Half-Life at pH 8: 3.914 years Kb Half-Life at pH 7: 39.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.180 (BCF = 1.514) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.043E+010 hours (2.935E+009 days) Half-Life from Model Lake : 7.683E+011 hours (3.201E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.82e-007 2.02 1000 Water 41.3 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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