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6-(1,3-Dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione
c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)n4c(=O)c5ccccc5c6ccccc6c4=O
InChI=1S/C28H16N2O4/c31-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26(32)30(25)18-14-15-23-24(16-18)28(34)29(27(23)33)17-8-2-1-3-9-17/h1-16H
BAXWFFCVIMWBJZ-UHFFFAOYSA-N
CSID:2718830, http://www.chemspider.com/Chemical-Structure.2718830.html (accessed 01:38, May 17, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 800.54 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-020 (Modified Grain method) Subcooled liquid VP: 3.16E-016 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): 0.189 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0116e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -14.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6640 Biowin2 (Non-Linear Model) : 0.1819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2390 (months ) Biowin4 (Primary Survey Model) : 3.2114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4786 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4726 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): 4.21E-014 Pa (3.16E-016 mm Hg) Log Koa (Koawin est ): 18.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+007 Octanol/air (Koa) model: 4.81E+005 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 = 23.3632 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.494 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 : 1.781E+006 Log Koc: 6.251 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 = 1.844 (BCF = 69.86) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.957E+013 hours (2.065E+012 days) Half-Life from Model Lake : 5.408E+014 hours (2.253E+013 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.146 11 1000 Water 12.3 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.642 1.3e+004 0 Persistence Time: 2e+003 hr
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