Try beta.chemspider
- 6 of 6 defined stereocentres
(2R,3S,4R,6aS,9aS,9bS)-2-(Acetoxymethyl)-7,9-dioxo-3,4,6,6a,7,9,9a,9b-octahydro-2H-furo[3,4-h]chromene-3,4-diyl diacetate
O=C2OC(=O)[C@H]3C/C=C1/[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](O[C@H]1[C@@H]23)COC(=O)C
InChI=1S/C18H20O10/c1-7(19)24-6-12-16(26-9(3)21)15(25-8(2)20)11-5-4-10-13(14(11)27-12)18(23)28-17(10)22/h5,10,12-16H,4,6H2,1-3H3/t10-,12+,13-,14+,15+,16+/m0/s1
CGTYVCMTZXRRDH-MRHCDFOMSA-N
CSID:9080597, http://www.chemspider.com/Chemical-Structure.9080597.html (accessed 07:06, May 16, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.55 (Adapted Stein & Brown method) Melting Pt (deg C): 135.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 1000 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.712E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -12.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7340 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7352 (weeks-months) Biowin4 (Primary Survey Model) : 3.9530 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7169 Biowin6 (MITI Non-Linear Model): 0.1533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9248 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): 8.95E-005 Pa (6.71E-007 mm Hg) Log Koa (Koawin est ): 13.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0335 Octanol/air (Koa) model: 6.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.548 Mackay model : 0.728 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.1515 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.47 Log Koc: 1.352 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: 0.60 (estimated) Volatilization from Water: Henry LC: 3.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+011 hours (1.334E+010 days) Half-Life from Model Lake : 3.493E+012 hours (1.456E+011 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 1.18e-007 0.481 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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