Try beta.chemspider
- 1 of 1 defined stereocentres
(1R)-4,5-Dimethoxy-3H,5'H-spiro[2-benzofuran-1,6'-naphtho[2,3-d][1,3]dioxole]-3,5'-dione
COc1ccc2c(c1OC)C(=O)O[C@]23C=Cc4cc5c(cc4C3=O)OCO5
InChI=1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1
JEHSMJTYFMMHKE-HXUWFJFHSA-N
CSID:391851, http://www.chemspider.com/Chemical-Structure.391851.html (accessed 19:46, May 21, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.99 (Adapted Stein & Brown method) Melting Pt (deg C): 218.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 4043 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1100 (months ) Biowin4 (Primary Survey Model) : 3.5927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8014 Biowin6 (MITI Non-Linear Model): 0.5680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2493 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 12.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 0.718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6047 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 246.7 Log Koc: 2.392 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: 0.09 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+011 hours (4.539E+009 days) Half-Life from Model Lake : 1.189E+012 hours (4.952E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 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 1.12e-005 2.19 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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