Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
Methyl (1aR,4E,6S,7S,7aR,10aS,10bR)-6-acetoxy-7-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-5-car boxylate
C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C
InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
VCBNPTWPJQLHQN-FQAPAZNFSA-N
CSID:4444785, http://www.chemspider.com/Chemical-Structure.4444785.html (accessed 22:56, Apr 24, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.52 (Adapted Stein & Brown method) Melting Pt (deg C): 206.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) Subcooled liquid VP: 1.18E-008 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): 51.35 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 399.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.654E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -14.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1606 Biowin2 (Non-Linear Model) : 0.9188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2920 (weeks-months) Biowin4 (Primary Survey Model) : 3.7671 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9782 Biowin6 (MITI Non-Linear Model): 0.3462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2812 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): 1.57E-006 Pa (1.18E-008 mm Hg) Log Koa (Koawin est ): 15.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1989 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4768 Log Koc: 3.678 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 = 0.536 (BCF = 3.437) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 2.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.924E+012 hours (2.468E+011 days) Half-Life from Model Lake : 6.463E+013 hours (2.693E+012 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.45e-007 1.71 1000 Water 30.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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