- 4 of 4 defined stereocentres
(3R,3aS,6R,6aR)-3-(3-Hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one
COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O
InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1
JTDVCRMQMDJLOR-OAOYMFHYSA-N
CSID:8176731, http://www.chemspider.com/Chemical-Structure.8176731.html (accessed 08:21, Mar 29, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.90 (Adapted Stein & Brown method) Melting Pt (deg C): 242.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-014 (Modified Grain method) Subcooled liquid VP: 7.39E-012 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): 5694 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.041E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -19.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0101 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3798 (weeks-months) Biowin4 (Primary Survey Model) : 3.7971 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6418 Biowin6 (MITI Non-Linear Model): 0.3439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7554 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): 9.85E-010 Pa (7.39E-012 mm Hg) Log Koa (Koawin est ): 19.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+003 Octanol/air (Koa) model: 1.04E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.5933 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.538E+004 Log Koc: 4.187 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: 0.35 (estimated) Volatilization from Water: Henry LC: 1.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.104E+017 hours (3.794E+016 days) Half-Life from Model Lake : 9.932E+018 hours (4.138E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.45e-009 1.15 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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