- 2 of 2 defined stereocentres
(2R)-10-Hydroxy-5-methoxy-2-[(2R)-2-methyl-2-oxiranyl]-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one
C[C@@]1(CO1)[C@H]2Cc3c(cc(c4c3oc5c(c4=O)cccc5O)OC)O2
InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1
BBNDPXOGORGETN-AUUYWEPGSA-N
CSID:112368, http://www.chemspider.com/Chemical-Structure.112368.html (accessed 15:17, Apr 18, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.78 (Adapted Stein & Brown method) Melting Pt (deg C): 202.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-008 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): 1.017 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.542E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -14.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6273 Biowin2 (Non-Linear Model) : 0.6902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0110 (months ) Biowin4 (Primary Survey Model) : 3.3738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5466 Biowin6 (MITI Non-Linear Model): 0.2287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2757 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 18.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 4.63E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.1847 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1636 Log Koc: 3.214 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.893E-003 L/mol-sec Ka Half-Life at pH 7: 37.270 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.447 (BCF = 27.99) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 9.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+013 hours (4.578E+011 days) Half-Life from Model Lake : 1.199E+014 hours (4.995E+012 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 3.84e-008 1.09 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.9e+003 hr
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