Try beta.chemspider
1,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dione
Cc1cc2c(c3c1C(=O)C(=O)C(=C3)C)C(CO2)C
InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3
LTOSSAVPMIKCBC-UHFFFAOYSA-N
CSID:2341031, http://www.chemspider.com/Chemical-Structure.2341031.html (accessed 00:31, Jul 5, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.01 (Adapted Stein & Brown method) Melting Pt (deg C): 141.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-006 (Modified Grain method) Subcooled liquid VP: 2.53E-005 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): 7.63 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.019E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -7.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8735 Biowin2 (Non-Linear Model) : 0.9512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4560 (weeks-months) Biowin4 (Primary Survey Model) : 3.4383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.1041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1129 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): 0.00337 Pa (2.53E-005 mm Hg) Log Koa (Koawin est ): 12.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000889 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0311 Mackay model : 0.0664 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5824 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 = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 126.3 Log Koc: 2.101 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 = 2.486 (BCF = 306.5) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.29E+006 hours (1.371E+005 days) Half-Life from Model Lake : 3.589E+007 hours (1.495E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00197 1.14 1000 Water 11 900 1000 Soil 85.4 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.85e+003 hr
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