5-[3-(Dimethylamino)propyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
CN(C)CCCN1c2ccccc2C(=O)Nc3c1cccc3
InChI=1S/C18H21N3O/c1-20(2)12-7-13-21-16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22)
SUKRRJYMPHOCIP-UHFFFAOYSA-N
CSID:24227, http://www.chemspider.com/Chemical-Structure.24227.html (accessed 22:47, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.63 (Adapted Stein & Brown method) Melting Pt (deg C): 200.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-007 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): 1.635 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.970E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -12.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4065 Biowin2 (Non-Linear Model) : 0.0502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9826 (months ) Biowin4 (Primary Survey Model) : 3.0510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0051 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7261 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 15.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.3107 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.436 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6610 Log Koc: 3.820 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 = 1.818 (BCF = 65.73) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.187E+010 hours (2.161E+009 days) Half-Life from Model Lake : 5.658E+011 hours (2.358E+010 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 1.03e-006 0.881 1000 Water 9.72 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.469 1.3e+004 0 Persistence Time: 2.77e+003 hr
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