11-(5-Methyl-2-furyl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc(cc1)C2CC3=C(C(Nc4ccccc4N3)c5ccc(o5)C)C(=O)C2
InChI=1S/C25H24N2O2/c1-15-7-10-17(11-8-15)18-13-21-24(22(28)14-18)25(23-12-9-16(2)29-23)27-20-6-4-3-5-19(20)26-21/h3-12,18,25-27H,13-14H2,1-2H3
CRIDWQJLQWLKSC-UHFFFAOYSA-N
CSID:2210210, http://www.chemspider.com/Chemical-Structure.2210210.html (accessed 21:10, Mar 28, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.11 (Adapted Stein & Brown method) Melting Pt (deg C): 230.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-011 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 0.1846 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023785 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.631E-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) : 0.2678 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8326 (months ) Biowin4 (Primary Survey Model) : 2.8485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4443 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0976 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): 3.69E-007 Pa (2.77E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.0306 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.645 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.872E+005 Log Koc: 5.837 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 = 3.191 (BCF = 1553) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 4.63E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.479E+007 hours (1.033E+006 days) Half-Life from Model Lake : 2.704E+008 hours (1.127E+007 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0125 0.717 1000 Water 8.14 1.44e+003 1000 Soil 64.1 2.88e+003 1000 Sediment 27.7 1.3e+004 0 Persistence Time: 2.4e+003 hr
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