Try beta.chemspider
5,9-Dihydroxy-2,4,8-trimethyl-2-(2-oxopropyl)naphtho[2,1-b]furan-1,6,7(2H)-trione
Cc1c(c2c(c3c1OC(C3=O)(C)CC(=O)C)C(=C(C(=O)C2=O)C)O)O
InChI=1S/C18H16O7/c1-6(19)5-18(4)17(24)11-9-10(13(21)8(3)16(11)25-18)15(23)14(22)7(2)12(9)20/h20-21H,5H2,1-4H3
AECSDAILNCRAKN-UHFFFAOYSA-N
CSID:90144, http://www.chemspider.com/Chemical-Structure.90144.html (accessed 05:19, Apr 27, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.93 (Adapted Stein & Brown method) Melting Pt (deg C): 235.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-014 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 1145 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2557.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -17.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8745 Biowin2 (Non-Linear Model) : 0.5847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2646 (weeks-months) Biowin4 (Primary Survey Model) : 3.3308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5036 Biowin6 (MITI Non-Linear Model): 0.1495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4749 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): 7.23E-010 Pa (5.42E-012 mm Hg) Log Koa (Koawin est ): 19.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E+003 Octanol/air (Koa) model: 2.76E+006 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 = 242.4164 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 10 Log Koc: 1.000 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 = -0.325 (BCF = 0.473) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 8.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.314E+016 hours (5.474E+014 days) Half-Life from Model Lake : 1.433E+017 hours (5.971E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 2.37e-007 0.694 1000 Water 31.3 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
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