Try beta.chemspider
1,12-Perylenedione
c1cc2ccc(=O)c3c2c(c1)c4cccc5c4c3c(=O)cc5
InChI=1S/C20H10O2/c21-15-9-7-11-3-1-5-13-14-6-2-4-12-8-10-16(22)20(18(12)14)19(15)17(11)13/h1-10H
ODYASLOGAWBBOY-UHFFFAOYSA-N
CSID:455185, http://www.chemspider.com/Chemical-Structure.455185.html (accessed 12:03, May 11, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.04 (Adapted Stein & Brown method) Melting Pt (deg C): 185.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-008 (Modified Grain method) Subcooled liquid VP: 7.74E-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): 0.6859 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.082783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.827E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -9.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.1294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5304 (weeks-months) Biowin4 (Primary Survey Model) : 3.3960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1758 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7487 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): 0.000103 Pa (7.74E-007 mm Hg) Log Koa (Koawin est ): 15.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0291 Octanol/air (Koa) model: 264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.512 Mackay model : 0.699 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.7091 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 128.635010 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.829 Min Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2830 Log Koc: 3.452 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 = 3.227 (BCF = 1686) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 2.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.428E+008 hours (1.428E+007 days) Half-Life from Model Lake : 3.739E+009 hours (1.558E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 4.06e-005 0.18 1000 Water 7.66 900 1000 Soil 70.6 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 2.32e+003 hr
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