11-[4-(Diethylamino)phenyl]-3-(2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCN(CC)c1ccc(cc1)C2C3=C(CC(CC3=O)c4ccco4)Nc5ccccc5N2
InChI=1S/C27H29N3O2/c1-3-30(4-2)20-13-11-18(12-14-20)27-26-23(28-21-8-5-6-9-22(21)29-27)16-19(17-24(26)31)25-10-7-15-32-25/h5-15,19,27-29H,3-4,16-17H2,1-2H3
LOHBBIJNKKFBPB-UHFFFAOYSA-N
CSID:4196082, http://www.chemspider.com/Chemical-Structure.4196082.html (accessed 19:28, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.60 (Adapted Stein & Brown method) Melting Pt (deg C): 246.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-012 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.1719 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.582E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -14.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0673 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6323 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6354 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6323 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6315 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): 4.77E-008 Pa (3.58E-010 mm Hg) Log Koa (Koawin est ): 18.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.8 Octanol/air (Koa) model: 1.73E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.9916 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.923 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.813E+006 Log Koc: 6.258 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 = 2.978 (BCF = 950.6) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.792E+012 hours (2.414E+011 days) Half-Life from Model Lake : 6.319E+013 hours (2.633E+012 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 1.3e-006 0.226 1000 Water 3.24 4.32e+003 1000 Soil 87.2 8.64e+003 1000 Sediment 9.56 3.89e+004 0 Persistence Time: 8.99e+003 hr
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