Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,2S,3aR,8aS)-1-[(3R,4R)-4-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3-yl]-1,4,4-trimethyl-8-methylenedecahydro-2-azulenyl acetate
CC(=O)O[C@H]2C[C@@H]1[C@@H](C(=C)CCCC1(C)C)[C@]2(C)[C@@H]3COC(=O)C[C@H]3COC(C)=O
InChI=1S/C24H36O6/c1-14-8-7-9-23(4,5)18-11-20(30-16(3)26)24(6,22(14)18)19-13-29-21(27)10-17(19)12-28-15(2)25/h17-20,22H,1,7-13H2,2-6H3/t17-,18+,19+,20-,22+,24+/m0/s1
RETZLADXQSPAKA-YWBHLGOOSA-N
CSID:9387377, http://www.chemspider.com/Chemical-Structure.9387377.html (accessed 07:17, Jun 17, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.10 (Adapted Stein & Brown method) Melting Pt (deg C): 162.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-009 (Modified Grain method) Subcooled liquid VP: 1.55E-007 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): 0.1102 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -6.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7020 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2662 (weeks-months) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8719 Biowin6 (MITI Non-Linear Model): 0.4693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3586 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): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 11.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 0.0728 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3123 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.704 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.691E+005 Log Koc: 5.430 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 = 3.192 (BCF = 1554) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 9.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+005 hours (5403 days) Half-Life from Model Lake : 1.415E+006 hours (5.895E+004 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0676 2.97 1000 Water 10.3 900 1000 Soil 63.3 1.8e+003 1000 Sediment 26.3 8.1e+003 0 Persistence Time: 1.62e+003 hr
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