Methyl 4-(3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate
CC1(CC2=C(C(Nc3ccccc3N2)c4ccc(cc4)C(=O)OC)C(=O)C1)C
InChI=1S/C23H24N2O3/c1-23(2)12-18-20(19(26)13-23)21(25-17-7-5-4-6-16(17)24-18)14-8-10-15(11-9-14)22(27)28-3/h4-11,21,24-25H,12-13H2,1-3H3
UYPRCCWAAGAZRE-UHFFFAOYSA-N
CSID:2154195, http://www.chemspider.com/Chemical-Structure.2154195.html (accessed 02:34, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.37 (Adapted Stein & Brown method) Melting Pt (deg C): 221.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-011 (Modified Grain method) Subcooled liquid VP: 9.39E-009 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): 3.195 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2091 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]: 1.163E-011 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) : 0.0979 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0030 (months ) Biowin4 (Primary Survey Model) : 3.1411 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0974 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4829 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): 1.25E-006 Pa (9.39E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.3784 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.425E+004 Log Koc: 4.154 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.119 (BCF = 131.6) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.16E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.77E+007 hours (4.071E+006 days) Half-Life from Model Lake : 1.066E+009 hours (4.441E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.00618 1.16 1000 Water 9.89 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.51e+003 hr
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