- 6 of 6 defined stereocentres
(3R,4aR,5aS,6aS,7aS,7bS)-2,2-Dimethyl-6a-(3-methyl-3-buten-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h]chromen-3-yl acetate
CC(=C)C#C[C@@]12[C@@H](O1)[C@H]3[C@]4(C[C@H](C(O3)(C)C)OC(=O)C)[C@@H](C2=O)O4
InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13-,14+,15+,17-,18+/m1/s1
UDLWCNHPUOUNNV-OYPOXQCJSA-N
CSID:143465, http://www.chemspider.com/Chemical-Structure.143465.html (accessed 21:36, Dec 3, 2023)
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) = 0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.13 (Adapted Stein & Brown method) Melting Pt (deg C): 165.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-007 (Modified Grain method) Subcooled liquid VP: 9.23E-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): 2404 log Kow used: 0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.076E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.61 (KowWin est) Log Kaw used: -12.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8235 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9201 (months ) Biowin4 (Primary Survey Model) : 3.0854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4756 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5859 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): 0.00123 Pa (9.23E-006 mm Hg) Log Koa (Koawin est ): 12.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00244 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0809 Mackay model : 0.163 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.9858 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.580E-003 L/mol-sec Kb Half-Life at pH 8: 6.135 years Kb Half-Life at pH 7: 61.347 years Total Ka (acid-catalyzed) at 25 deg C : 7.941E-007 L/mol-sec Ka Half-Life at pH 7: 2.766E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.61 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.589E+010 hours (2.745E+009 days) Half-Life from Model Lake : 7.188E+011 hours (2.995E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.01e-007 1.5 1000 Water 46.7 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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