Try beta.chemspider
5a,7b-Dimethyl-1,3-dioxo-5a,7b-dihydropentaleno[6',1':1,3,2]cyclopropa[1,2-c]furan-5,6-dicarboxylic acid
O=C(O)/C1=C/C24C(=O)OC(=O)C43/C=C(/C(=O)O)C1(C23C)C
InChI=1S/C14H10O7/c1-11-5(7(15)16)3-13-9(19)21-10(20)14(13,12(11,13)2)4-6(11)8(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)
JJJIKOFFUMDVTQ-UHFFFAOYSA-N
CSID:8931219, http://www.chemspider.com/Chemical-Structure.8931219.html (accessed 20:28, Apr 26, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.10 (Adapted Stein & Brown method) Melting Pt (deg C): 187.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 6.14E-007 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): 6185 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.594E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -14.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0190 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months) Biowin4 (Primary Survey Model) : 3.5864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4947 Biowin6 (MITI Non-Linear Model): 0.1310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4335 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): 8.19E-005 Pa (6.14E-007 mm Hg) Log Koa (Koawin est ): 14.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0366 Octanol/air (Koa) model: 207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.57 Mackay model : 0.746 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2046 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.063 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.93 Log Koc: 1.590 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: 0.88 (estimated) Volatilization from Water: Henry LC: 2.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.534E+012 hours (1.889E+011 days) Half-Life from Model Lake : 4.946E+013 hours (2.061E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.14e-009 3.92 1000 Water 41.9 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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