Try beta.chemspider
Isochromeno[4,3-c]isochromene-6,12-dione
O=C1OC=3c4c(C(=O)OC=3c2c1cccc2)cccc4
InChI=1S/C16H8O4/c17-15-11-7-3-1-5-9(11)13-14(20-15)10-6-2-4-8-12(10)16(18)19-13/h1-8H
PUEBMSMWFQISJS-UHFFFAOYSA-N
CSID:5292843, http://www.chemspider.com/Chemical-Structure.5292843.html (accessed 19:28, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.08 (Adapted Stein & Brown method) Melting Pt (deg C): 179.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-009 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 142.6 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -5.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9701 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8957 (weeks ) Biowin4 (Primary Survey Model) : 3.9244 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6792 Biowin6 (MITI Non-Linear Model): 0.6794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4163 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.76E-005 Pa (2.07E-007 mm Hg) Log Koa (Koawin est ): 8.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 5.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.797 Mackay model : 0.897 Octanol/air (Koa) model: 0.00434 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.3422 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1556 Log Koc: 3.192 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 = 1.230 (BCF = 16.97) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 3.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.666E+004 hours (1111 days) Half-Life from Model Lake : 2.91E+005 hours (1.212E+004 days) Removal In Wastewater Treatment: Total removal: 3.13 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.0747 0.737 1000 Water 26.9 360 1000 Soil 72.8 720 1000 Sediment 0.191 3.24e+003 0 Persistence Time: 455 hr
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