Try beta.chemspider
- 4 of 4 defined stereocentres
[(1R,2S,4aR,8aR)-1-Acetoxy-2-isopropyl-8-methyl-6-oxo-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenyl]methyl acetate
CC1=CC(=O)C[C@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)C)OC(=O)C)COC(=O)C
InChI=1S/C19H28O5/c1-11(2)16-6-7-19(10-23-13(4)20)9-15(22)8-12(3)17(19)18(16)24-14(5)21/h8,11,16-18H,6-7,9-10H2,1-5H3/t16-,17-,18+,19-/m0/s1
SVEJFWCDTHHUNF-OKYOBFRVSA-N
CSID:8910940, http://www.chemspider.com/Chemical-Structure.8910940.html (accessed 03:30, May 6, 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): 380.01 (Adapted Stein & Brown method) Melting Pt (deg C): 98.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-006 (Modified Grain method) Subcooled liquid VP: 2.53E-005 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): 3.511 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0299 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 : 9.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.140E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5015 (weeks-months) Biowin4 (Primary Survey Model) : 3.6446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6876 Biowin6 (MITI Non-Linear Model): 0.4291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3993 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): 0.00337 Pa (2.53E-005 mm Hg) Log Koa (Koawin est ): 11.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000889 Octanol/air (Koa) model: 0.0526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0311 Mackay model : 0.0664 Octanol/air (Koa) model: 0.808 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9181 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.311 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): 0.0488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 491.4 Log Koc: 2.691 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.010E-002 L/mol-sec Kb Half-Life at pH 8: 114.430 days Kb Half-Life at pH 7: 3.133 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.301 (BCF = 199.9) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 9.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+006 hours (4.939E+004 days) Half-Life from Model Lake : 1.293E+007 hours (5.388E+005 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 0.00617 1.54 1000 Water 11.7 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.76e+003 hr
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