Try beta.chemspider
- 11 of 11 defined stereocentres
(1aR,1bS,3aR,3bR,4R,4aS,5aR,5bS,9R,9aS)-9-[(2R)-1,2-Dihydroxy-2-propanyl]-4-hydroxy-3a,5b-dimethyl-1a,1b,3a,3b,4,4a,5a,5b-octahydro-3H,7H-oxireno[5,6][2]benzofuro[7,1-fg]oxireno[i]isochromene-3,7-dion e
C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O
InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1
LCHSSOYHOCFOEO-AXEBLSJMSA-N
CSID:390616, http://www.chemspider.com/Chemical-Structure.390616.html (accessed 04:58, Jun 1, 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) = -4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.50 (Adapted Stein & Brown method) Melting Pt (deg C): 248.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-016 (Modified Grain method) Subcooled liquid VP: 5.43E-014 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): 1e+006 log Kow used: -4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Diepoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.059E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.14 (KowWin est) Log Kaw used: -17.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2048 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0622 (months ) Biowin4 (Primary Survey Model) : 3.3623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9660 Biowin6 (MITI Non-Linear Model): 0.2754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4162 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): 7.24E-012 Pa (5.43E-014 mm Hg) Log Koa (Koawin est ): 13.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+005 Octanol/air (Koa) model: 4.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7153 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.250 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (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]: 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: -4.14 (estimated) Volatilization from Water: Henry LC: 1.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077E+016 hours (4.486E+014 days) Half-Life from Model Lake : 1.174E+017 hours (4.894E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.43e-005 2.46 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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