Try beta.chemspider
2,2'-(1,4-Phenylene)bis[1-(2-naphthyl)-1,2-ethanedione]
O=C(C(=O)c2cc1ccccc1cc2)c5ccc(C(=O)C(=O)c4cc3ccccc3cc4)cc5
InChI=1S/C30H18O4/c31-27(29(33)25-15-9-19-5-1-3-7-23(19)17-25)21-11-13-22(14-12-21)28(32)30(34)26-16-10-20-6-2-4-8-24(20)18-26/h1-18H
MHLSEXBNDICKDC-UHFFFAOYSA-N
CSID:9114380, http://www.chemspider.com/Chemical-Structure.9114380.html (accessed 18:19, May 16, 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) = 7.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.67 (Adapted Stein & Brown method) Melting Pt (deg C): 275.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 5.355e-005 log Kow used: 7.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8987e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.837E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.47 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5369 Biowin2 (Non-Linear Model) : 0.0365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2214 (months ) Biowin4 (Primary Survey Model) : 3.2094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4563 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8817 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): 1.29E-009 Pa (9.66E-012 mm Hg) Log Koa (Koawin est ): 21.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+003 Octanol/air (Koa) model: 1.67E+009 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 = 40.1299 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.198 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.002E+007 Log Koc: 7.001 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 = 4.162 (BCF = 1.452e+004) log Kow used: 7.47 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+013 hours (4.841E+011 days) Half-Life from Model Lake : 1.267E+014 hours (5.281E+012 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 4.18e-005 6.4 1000 Water 1.2 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.4 1.3e+004 0 Persistence Time: 6.2e+003 hr
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