- 2 of 2 defined stereocentres
(6R,7S)-6-Hydroxy-8,8-dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl acetate
CC(=O)O[C@H]1[C@@H](c2cc3ccc(=O)oc3cc2OC1(C)C)O
InChI=1S/C16H16O6/c1-8(17)20-15-14(19)10-6-9-4-5-13(18)21-11(9)7-12(10)22-16(15,2)3/h4-7,14-15,19H,1-3H3/t14-,15+/m1/s1
CLTUXUGTKSQSBM-CABCVRRESA-N
CSID:4478837, http://www.chemspider.com/Chemical-Structure.4478837.html (accessed 16:15, Apr 19, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.15 (Adapted Stein & Brown method) Melting Pt (deg C): 177.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 6.02E-009 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): 2799 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 804.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.260E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -11.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0577 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6969 (weeks-months) Biowin4 (Primary Survey Model) : 3.9198 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9510 Biowin6 (MITI Non-Linear Model): 0.8638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6523 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): 8.03E-007 Pa (6.02E-009 mm Hg) Log Koa (Koawin est ): 13.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2197 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.28 Log Koc: 1.307 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 = 0.316 (BCF = 2.071) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 4.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.509E+010 hours (1.046E+009 days) Half-Life from Model Lake : 2.738E+011 hours (1.141E+010 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 8.8e-005 3.26 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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