- Double-bond stereo
- 6 of 6 defined stereocentres
{(1R,4aR,5S,6R,8S,8aR)-8-Acetoxy-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4
InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
TWZAPYCYRPQAOD-PIJHPVSDSA-N
CSID:10283122, http://www.chemspider.com/Chemical-Structure.10283122.html (accessed 05:17, Apr 20, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.92 (Adapted Stein & Brown method) Melting Pt (deg C): 206.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.12E-011 (Modified Grain method) Subcooled liquid VP: 6.78E-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): 0.06083 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-012 atm-m3/mole Group Method: 6.29E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.336E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -9.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1450 Biowin2 (Non-Linear Model) : 0.4772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9260 (months ) Biowin4 (Primary Survey Model) : 3.3798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8541 Biowin6 (MITI Non-Linear Model): 0.4320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9770 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): 9.04E-007 Pa (6.78E-009 mm Hg) Log Koa (Koawin est ): 14.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32 Octanol/air (Koa) model: 59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.7351 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.480 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.946E+005 Log Koc: 5.289 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 = 3.117 (BCF = 1308) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 9.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+008 hours (5.733E+006 days) Half-Life from Model Lake : 1.501E+009 hours (6.254E+007 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00512 1.14 1000 Water 6.91 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 19.3 1.3e+004 0 Persistence Time: 3.07e+003 hr
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