Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(5S,6R,8S,8aS)-5-(2-Acetoxy-2-propanyl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)O)C
InChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1
YSHITMOTGBUVPS-CKPVPAQKSA-N
CSID:17625427, http://www.chemspider.com/Chemical-Structure.17625427.html (accessed 20:33, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.92 (Adapted Stein & Brown method) Melting Pt (deg C): 161.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 6.71 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.794E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -11.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5480 Biowin2 (Non-Linear Model) : 0.8449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1655 (months ) Biowin4 (Primary Survey Model) : 3.4103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5905 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7528 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): 1.23E-006 Pa (9.26E-009 mm Hg) Log Koa (Koawin est ): 15.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43 Octanol/air (Koa) model: 698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.1462 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.8 Log Koc: 2.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.043E-002 L/mol-sec Kb Half-Life at pH 8: 2.106 years Kb Half-Life at pH 7: 21.058 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.199 (BCF = 158.3) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 5.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.292E+010 hours (9.552E+008 days) Half-Life from Model Lake : 2.501E+011 hours (1.042E+010 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 2.65e-005 0.885 1000 Water 8.79 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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