3-(1,3-Benzodioxol-5-yl)-11-(4-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
c1ccc2c(c1)NC(C3=C(N2)CC(CC3=O)c4ccc5c(c4)OCO5)c6ccncc6
InChI=1S/C25H21N3O3/c29-21-12-17(16-5-6-22-23(13-16)31-14-30-22)11-20-24(21)25(15-7-9-26-10-8-15)28-19-4-2-1-3-18(19)27-20/h1-10,13,17,25,27-28H,11-12,14H2
MJWAXLKABQMJOB-UHFFFAOYSA-N
CSID:2391292, http://www.chemspider.com/Chemical-Structure.2391292.html (accessed 06:41, Mar 29, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.49 (Adapted Stein & Brown method) Melting Pt (deg C): 251.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-013 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 872 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.209E-016 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) : -0.7583 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7660 (months ) Biowin4 (Primary Survey Model) : 2.9769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5940 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2564 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): 2.64E-008 Pa (1.98E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 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 = 433.2996 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.773 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.033749 E-17 cm3/molecule-sec Half-Life = 0.067 Days (at 7E11 mol/cm3) Half-Life = 1.615 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 : 5225 Log Koc: 3.718 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 = 0.900 (BCF = 7.94) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.21E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.821E+012 hours (1.176E+011 days) Half-Life from Model Lake : 3.078E+013 hours (1.282E+012 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 2.22e-005 0.433 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.97e+003 hr
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