8-Chloro-1-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
c1ccc(cc1)N2c3cc(ccc3NCCC2=O)Cl
InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
IUJQOUHDFKALCY-UHFFFAOYSA-N
CSID:64759, http://www.chemspider.com/Chemical-Structure.64759.html (accessed 03:39, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.76 (Adapted Stein & Brown method) Melting Pt (deg C): 178.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-008 (Modified Grain method) Subcooled liquid VP: 1.74E-006 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): 542.9 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7675.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.895E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -8.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9984 Biowin2 (Non-Linear Model) : 0.9470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4155 (weeks-months) Biowin4 (Primary Survey Model) : 3.6072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1609 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2887 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 10.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.5931 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2323 Log Koc: 3.366 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 = 0.663 (BCF = 4.601) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.649E+007 hours (1.52E+006 days) Half-Life from Model Lake : 3.98E+008 hours (1.659E+007 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.000446 1.51 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.3e+003 hr
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