- 7 of 7 defined stereocentres
(1aR,2R,5bS,8aS,8bR,10aS,10bR)-2-Isopropyl-5b,8a-dimethyl-5b,6,8a,8b,10a,10b-hexahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromene-4,9-dione
CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C
InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
NGMZHPQMBVXJMC-DXNUVPBBSA-N
CSID:89923, http://www.chemspider.com/Chemical-Structure.89923.html (accessed 18:22, Oct 4, 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.33 (Adapted Stein & Brown method) Melting Pt (deg C): 182.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-009 (Modified Grain method) Subcooled liquid VP: 3.23E-007 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): 3613 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.783E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -7.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0395 Biowin2 (Non-Linear Model) : 0.1069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1045 (months ) Biowin4 (Primary Survey Model) : 3.3589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6601 Biowin6 (MITI Non-Linear Model): 0.2231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7471 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): 4.31E-005 Pa (3.23E-007 mm Hg) Log Koa (Koawin est ): 8.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0697 Octanol/air (Koa) model: 3.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.00247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7167 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.6 Log Koc: 2.722 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 = 0.500 (BCF = 3.162) log Kow used: 0.41 (estimated) Volatilization from Water: Henry LC: 4.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.133E+006 hours (8.886E+004 days) Half-Life from Model Lake : 2.327E+007 hours (9.694E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0206 2.09 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0971 1.3e+004 0 Persistence Time: 1.09e+003 hr
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