N-(2,4-Dimethoxyphenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzamide
COc1ccc(c(c1)OC)NC(=O)c2cccc(c2)N3C(=O)C4C5C=CC(C4C3=O)C6C5C6
InChI=1S/C26H24N2O5/c1-32-15-6-9-20(21(11-15)33-2)27-24(29)13-4-3-5-14(10-13)28-25(30)22-16-7-8-17(19-12-18(16)19)23(22)26(28)31/h3-11,16-19,22-23H,12H2,1-2H3,(H,27,29)
XBURRTUYWLXGOK-UHFFFAOYSA-N
CSID:2975654, http://www.chemspider.com/Chemical-Structure.2975654.html (accessed 04:52, Apr 20, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.34 (Adapted Stein & Brown method) Melting Pt (deg C): 306.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-016 (Modified Grain method) Subcooled liquid VP: 1.54E-013 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): 20.36 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00069588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.102E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -14.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0099 Biowin2 (Non-Linear Model) : 0.9799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0465 (months ) Biowin4 (Primary Survey Model) : 3.5661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0720 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2333 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): 2.05E-011 Pa (1.54E-013 mm Hg) Log Koa (Koawin est ): 16.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+005 Octanol/air (Koa) model: 1.76E+004 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 = 191.4885 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 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 : 1.784E+004 Log Koc: 4.251 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 = 1.012 (BCF = 10.29) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 5.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+013 hours (9.071E+011 days) Half-Life from Model Lake : 2.375E+014 hours (9.896E+012 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.00418 0.679 1000 Water 19.8 1.44e+003 1000 Soil 80.1 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 1.89e+003 hr
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