5-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
CCN(CC)CCCCC1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4c2cccc4
InChI=1S/C28H38N4O2/c1-3-30(4-2)18-10-9-11-22-16-19-31(20-17-22)21-27(33)32-25-14-7-5-12-23(25)28(34)29-24-13-6-8-15-26(24)32/h5-8,12-15,22H,3-4,9-11,16-21H2,1-2H3,(H,29,34)
SRLMLQNXERJQPS-UHFFFAOYSA-N
CSID:330608, http://www.chemspider.com/Chemical-Structure.330608.html (accessed 14:06, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.49 (Adapted Stein & Brown method) Melting Pt (deg C): 282.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-015 (Modified Grain method) Subcooled liquid VP: 3.47E-012 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): 0.02677 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.105E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5371 Biowin2 (Non-Linear Model) : 0.0676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5588 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0151 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0768 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6306 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): 4.63E-010 Pa (3.47E-012 mm Hg) Log Koa (Koawin est ): 17.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+003 Octanol/air (Koa) model: 6.03E+004 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 = 216.7631 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.258E+005 Log Koc: 5.917 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 = 2.506 (BCF = 320.5) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.745E+011 hours (3.644E+010 days) Half-Life from Model Lake : 9.54E+012 hours (3.975E+011 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.00112 1.18 1000 Water 4.12 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.68 3.89e+004 0 Persistence Time: 7.68e+003 hr
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