Try beta.chemspider
5,12-Dibenzyl-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetrone
c1ccc(cc1)CN2C(=O)C3C4C=CC(C3C2=O)C5C4C6C5C(=O)N(C6=O)Cc7ccccc7
InChI=1S/C28H24N2O4/c31-25-21-17-11-12-18(22(21)26(32)29(25)13-15-7-3-1-4-8-15)20-19(17)23-24(20)28(34)30(27(23)33)14-16-9-5-2-6-10-16/h1-12,17-24H,13-14H2
WKAQMCNXOCFNKJ-UHFFFAOYSA-N
CSID:303116, http://www.chemspider.com/Chemical-Structure.303116.html (accessed 23:22, Jul 5, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.11 (Adapted Stein & Brown method) Melting Pt (deg C): 328.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-018 (Modified Grain method) Subcooled liquid VP: 7.94E-015 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): 4.639 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.709E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -17.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7883 Biowin2 (Non-Linear Model) : 0.5452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2432 (months ) Biowin4 (Primary Survey Model) : 3.2046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5514 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4720 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): 1.06E-012 Pa (7.94E-015 mm Hg) Log Koa (Koawin est ): 20.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+006 Octanol/air (Koa) model: 5.28E+007 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 = 140.2068 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 3.606E+007 Log Koc: 7.557 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 = 1.546 (BCF = 35.15) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 9.46E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+016 hours (5.486E+014 days) Half-Life from Model Lake : 1.436E+017 hours (5.984E+015 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.000149 0.785 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.232 1.3e+004 0 Persistence Time: 2.63e+003 hr
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