- Double-bond stereo
- 3 of 3 defined stereocentres
(1aS,4E,10aS,11E,14aS)-1a,5,8,12-Tetramethyl-2,3,6,7,10a,13,14,14a-octahydrooxireno[9,10]cyclotetradeca[1,2-b]furan-9(1aH)-one
C/C/1=C\CC[C@]2([C@@H](O2)CC/C(=C/[C@H]3C(=C(C(=O)O3)C)CC1)/C)C
InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20-/m0/s1
CGAKBBMRMLAYMY-BUHUPKIQSA-N
CSID:4941416, http://www.chemspider.com/Chemical-Structure.4941416.html (accessed 05:43, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.02 (Adapted Stein & Brown method) Melting Pt (deg C): 156.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.4786 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.786E-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: -3.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2398 Biowin2 (Non-Linear Model) : 0.0719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4193 (weeks-months) Biowin4 (Primary Survey Model) : 3.4570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3408 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6901 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (Koawin est ): 8.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: 0.000185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: 0.0145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.2187 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.310 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6908 Log Koc: 3.839 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 = 3.188 (BCF = 1543) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 3.65E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 287.2 hours (11.96 days) Half-Life from Model Lake : 3282 hours (136.7 days) Removal In Wastewater Treatment: Total removal: 79.24 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.52 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00587 0.174 1000 Water 11.2 900 1000 Soil 60.3 1.8e+003 1000 Sediment 28.5 8.1e+003 0 Persistence Time: 1.44e+003 hr
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