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7-Bromo-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
VMIYHDSEFNYJSL-UHFFFAOYSA-N
CSID:2347, http://www.chemspider.com/Chemical-Structure.2347.html (accessed 08:22, Apr 23, 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) = 1.93 Log Kow (Exper. database match) = 2.05 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.81 (Adapted Stein & Brown method) Melting Pt (deg C): 199.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 175.2 log Kow used: 2.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.511E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (exp database) Log Kaw used: -11.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5423 Biowin2 (Non-Linear Model) : 0.1086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0961 (months ) Biowin4 (Primary Survey Model) : 3.4248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1213 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 13.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 5.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7850 E-12 cm3/molecule-sec Half-Life = 1.849 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8847 Log Koc: 3.947 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 = 0.878 (BCF = 7.56) log Kow used: 2.05 (expkow database) Volatilization from Water: Henry LC: 1.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.328E+009 hours (3.47E+008 days) Half-Life from Model Lake : 9.085E+010 hours (3.786E+009 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 8.62e-006 44.4 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.94e+003 hr
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