Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (5R,5aS)-1,5,10-trihydroxy-4-methyl-11-oxo-11H-oxepino[4,3-b]chromene-5a(5H)-carboxylate
O=C1\C3=C(\O\C=C(/[C@@H](O)[C@]3(Oc2cccc(O)c12)C(=O)OC)C)O
InChI=1S/C16H14O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,13,17,19-20H,1-2H3/t13-,16+/m1/s1
DYAJBFBBKOTKJN-CJNGLKHVSA-N
CSID:8534961, http://www.chemspider.com/Chemical-Structure.8534961.html (accessed 14:40, May 3, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.51 (Adapted Stein & Brown method) Melting Pt (deg C): 221.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 1.55E-011 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): 1.322e+004 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2981e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.092E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -12.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8033 Biowin2 (Non-Linear Model) : 0.8936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6756 (weeks-months) Biowin4 (Primary Survey Model) : 3.7847 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8740 Biowin6 (MITI Non-Linear Model): 0.6375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0693 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): 2.07E-009 Pa (1.55E-011 mm Hg) Log Koa (Koawin est ): 13.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+003 Octanol/air (Koa) model: 24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 349.9386 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.007 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Reaction With Nitrate Radicals May Be Important! 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]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.769 (BCF = 0.1702) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 2.5E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.282E+011 hours (1.784E+010 days) Half-Life from Model Lake : 4.671E+012 hours (1.946E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00255 0.61 1000 Water 41.1 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.02e+003 hr
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