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3-(4-Piperidinyl)-1,3,4,5-tetrahydro-2H-1,3-benzodiazepin-2-one
O=C1N(CCc2ccccc2N1)C3CCNCC3
InChI=1S/C14H19N3O/c18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h1-4,12,15H,5-10H2,(H,16,18)
USOSUQZREODCRK-UHFFFAOYSA-N
CSID:9554501, http://www.chemspider.com/Chemical-Structure.9554501.html (accessed 07:09, Jun 5, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.32 (Adapted Stein & Brown method) Melting Pt (deg C): 177.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-008 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 403.3 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2984.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.442E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8393 Biowin2 (Non-Linear Model) : 0.7707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6066 (weeks-months) Biowin4 (Primary Survey Model) : 3.4685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1038 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0508 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): 0.000283 Pa (2.12E-006 mm Hg) Log Koa (Koawin est ): 13.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 6.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.277 Mackay model : 0.459 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.0576 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1348 Log Koc: 3.130 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 = 0.918 (BCF = 8.272) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.337E+009 hours (3.474E+008 days) Half-Life from Model Lake : 9.095E+010 hours (3.789E+009 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.54e-006 1.62 1000 Water 21.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 1.47e+003 hr
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