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2-(3,4-Dihydro-2(1H)-isoquinolinyl)-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)propanamide
CC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)N3CCc4ccccc4C3
InChI=1S/C19H20N4O2/c1-12(23-9-8-13-4-2-3-5-14(13)11-23)18(24)20-15-6-7-16-17(10-15)22-19(25)21-16/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)(H2,21,22,25)
FBRRPCFXGCMPDP-UHFFFAOYSA-N
CSID:11070312, http://www.chemspider.com/Chemical-Structure.11070312.html (accessed 11:52, Jun 30, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.79 (Adapted Stein & Brown method) Melting Pt (deg C): 238.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-009 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): 955.2 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 271.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -17.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6465 Biowin2 (Non-Linear Model) : 0.3237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0697 (months ) Biowin4 (Primary Survey Model) : 3.2098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3342 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9692 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 18.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 7.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.4838 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9261 Log Koc: 3.967 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 = 0.100 (BCF = 1.26) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 9.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+016 hours (4.93E+014 days) Half-Life from Model Lake : 1.291E+017 hours (5.378E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.23e-009 2.39 1000 Water 42.7 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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