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Methyl 11-(3,4-dimethoxyphenyl)-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-7-carboxylate
CC1(CC2=C(C(Nc3ccc(cc3N2)C(=O)OC)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C25H28N2O5/c1-25(2)12-18-22(19(28)13-25)23(14-7-9-20(30-3)21(11-14)31-4)27-16-8-6-15(24(29)32-5)10-17(16)26-18/h6-11,23,26-27H,12-13H2,1-5H3
DZJFATLNGOPPGJ-UHFFFAOYSA-N
CSID:4244936, http://www.chemspider.com/Chemical-Structure.4244936.html (accessed 11:17, May 10, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.67 (Adapted Stein & Brown method) Melting Pt (deg C): 243.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-012 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 1.251 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038818 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]: 1.139E-012 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) : 0.3331 Biowin2 (Non-Linear Model) : 0.3535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7540 (months ) Biowin4 (Primary Survey Model) : 3.2087 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0987 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0952 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): 7.67E-008 Pa (5.75E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.2477 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7368 Log Koc: 3.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.558E-004 L/mol-sec Kb Half-Life at pH 8: 33.488 years Kb Half-Life at pH 7: 334.882 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.150 (BCF = 141.3) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.074E+009 hours (4.476E+007 days) Half-Life from Model Lake : 1.172E+010 hours (4.883E+008 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00954 1.18 1000 Water 10.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 1.47 1.3e+004 0 Persistence Time: 2.36e+003 hr
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