11-(4-Chlorophenyl)-N-(4-methylphenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carboxamide
Cc1ccc(cc1)NC(=O)N2c3ccccc3NC4=C(C2c5ccc(cc5)Cl)C(=O)CCC4
InChI=1S/C27H24ClN3O2/c1-17-9-15-20(16-10-17)29-27(33)31-23-7-3-2-5-21(23)30-22-6-4-8-24(32)25(22)26(31)18-11-13-19(28)14-12-18/h2-3,5,7,9-16,26,30H,4,6,8H2,1H3,(H,29,33)
QVFDVRVHBHUUEI-UHFFFAOYSA-N
CSID:12900159, http://www.chemspider.com/Chemical-Structure.12900159.html (accessed 20:50, Apr 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.10 (Adapted Stein & Brown method) Melting Pt (deg C): 280.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-015 (Modified Grain method) Subcooled liquid VP: 4.82E-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): 0.02111 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3906e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.069E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -14.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1749 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4946 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0798 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): 6.43E-010 Pa (4.82E-012 mm Hg) Log Koa (Koawin est ): 20.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67E+003 Octanol/air (Koa) model: 6.07E+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 = 150.2392 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 8.705E+005 Log Koc: 5.940 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 = 3.626 (BCF = 4231) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 4.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.034E+013 hours (1.264E+012 days) Half-Life from Model Lake : 3.31E+014 hours (1.379E+013 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 1.8e-005 1.17 1000 Water 1.75 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 30.2 3.89e+004 0 Persistence Time: 1.16e+004 hr
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