- 1 of 1 defined stereocentres
(3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3a,4-dihydronaphtho[2,3-c]furan-1(3H)-one
COc1cc2c(cc1OC)C(=C3[C@@H](C2)COC3=O)c4ccc5c(c4)OCO5
InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1
TYNZRPOBMSNIAX-ZDUSSCGKSA-N
CSID:146694, http://www.chemspider.com/Chemical-Structure.146694.html (accessed 16:41, Oct 4, 2023)
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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.38 (Adapted Stein & Brown method) Melting Pt (deg C): 215.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 132.4 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.408E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -8.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3711 Biowin2 (Non-Linear Model) : 0.5251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3213 (weeks-months) Biowin4 (Primary Survey Model) : 3.6143 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3913 Biowin6 (MITI Non-Linear Model): 0.0698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0435 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 10.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 0.00589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.32 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7246 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.238 Min Ozone Reaction: OVERALL Ozone Rate Constant = 18.834999 E-17 cm3/molecule-sec Half-Life = 0.061 Days (at 7E11 mol/cm3) Half-Life = 1.460 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 197.7 Log Koc: 2.296 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 = 0.716 (BCF = 5.205) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 7.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.59E+007 hours (6.623E+005 days) Half-Life from Model Lake : 1.734E+008 hours (7.225E+006 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.0187 0.52 1000 Water 30.5 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0993 8.1e+003 0 Persistence Time: 945 hr
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