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10-Acetyl-3-(3-nitrophenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC(=O)N1c2ccccc2NC3=C(C1c4ccccc4)C(=O)CC(C3)c5cccc(c5)[N+](=O)[O-]
InChI=1S/C27H23N3O4/c1-17(31)29-24-13-6-5-12-22(24)28-23-15-20(19-10-7-11-21(14-19)30(33)34)16-25(32)26(23)27(29)18-8-3-2-4-9-18/h2-14,20,27-28H,15-16H2,1H3
CEGNZMRYZYVPJT-UHFFFAOYSA-N
CSID:2737352, http://www.chemspider.com/Chemical-Structure.2737352.html (accessed 14:57, Jun 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.29 (Adapted Stein & Brown method) Melting Pt (deg C): 277.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-014 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 0.2169 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.081E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -16.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3926 Biowin2 (Non-Linear Model) : 0.0380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7629 (months ) Biowin4 (Primary Survey Model) : 3.0963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6107 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0059 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): 9.15E-010 Pa (6.86E-012 mm Hg) Log Koa (Koawin est ): 20.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 6.89E+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 = 106.1179 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.210 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 : 4.43E+005 Log Koc: 5.646 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 = 2.388 (BCF = 244.3) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 8.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+015 hours (5.818E+013 days) Half-Life from Model Lake : 1.523E+016 hours (6.346E+014 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 1.06e-006 1.47 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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