Methyl 3-methyl-11-(4-methyl-3-nitrophenyl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate
Cc1ccc(cc1[N+](=O)[O-])C2C3=C(CC(C(C3=O)C(=O)OC)C)Nc4ccccc4N2
InChI=1S/C23H23N3O5/c1-12-8-9-14(11-18(12)26(29)30)21-20-17(24-15-6-4-5-7-16(15)25-21)10-13(2)19(22(20)27)23(28)31-3/h4-9,11,13,19,21,24-25H,10H2,1-3H3
XRRLYOGTZUVJFH-UHFFFAOYSA-N
CSID:2213161, http://www.chemspider.com/Chemical-Structure.2213161.html (accessed 04:57, Apr 19, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.81 (Adapted Stein & Brown method) Melting Pt (deg C): 248.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.96E-010 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): 1.682 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.627E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0100 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8712 (months ) Biowin4 (Primary Survey Model) : 3.0527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4485 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3606 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): 3.95E-008 Pa (2.96E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.6258 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 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 : 1.929E+004 Log Koc: 4.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.768 (BCF = 58.55) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 3.63E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.314E+009 hours (1.381E+008 days) Half-Life from Model Lake : 3.616E+010 hours (1.506E+009 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00704 1.12 1000 Water 11 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.37e+003 hr
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