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- 6 of 6 defined stereocentres
(6S,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl (2R,3R,2'S,3'S)bis(2,3-dimethyl-2-oxiranecarboxylate)
C[C@H]1O[C@]1(C(=O)O[C@@H]2[C@@H]([C@@](Oc3c2cc4c(c3)oc(=O)cc4)(C)C)OC(=O)[C@]5(O[C@H]5C)C)C
InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3/t11-,12+,18+,19+,23-,24+/m1/s1
XVGNCXGTKQLGAI-XJKBURFASA-N
CSID:10254748, http://www.chemspider.com/Chemical-Structure.10254748.html (accessed 17:46, May 23, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.14 (Adapted Stein & Brown method) Melting Pt (deg C): 225.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-011 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 2.614 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.231 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 : 3.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.231E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -12.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0628 Biowin2 (Non-Linear Model) : 0.2605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8948 (months ) Biowin4 (Primary Survey Model) : 3.4705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8393 Biowin6 (MITI Non-Linear Model): 0.3148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6514 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): 7.48E-007 Pa (5.61E-009 mm Hg) Log Koa (Koawin est ): 16.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01 Octanol/air (Koa) model: 2.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4471 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.234 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 987.5 Log Koc: 2.995 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 = 1.737 (BCF = 54.52) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.602E+011 hours (1.501E+010 days) Half-Life from Model Lake : 3.93E+012 hours (1.637E+011 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 4.09e-006 3.33 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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