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2-(1H-Benzotriazol-1-yl)-N-benzyl-N-{2-[(2-methoxyethyl)amino]-2-oxo-1-(3-pyridinyl)ethyl}acetamide
COCCNC(=O)C(c1cccnc1)N(Cc2ccccc2)C(=O)Cn3c4ccccc4nn3
InChI=1S/C25H26N6O3/c1-34-15-14-27-25(33)24(20-10-7-13-26-16-20)30(17-19-8-3-2-4-9-19)23(32)18-31-22-12-6-5-11-21(22)28-29-31/h2-13,16,24H,14-15,17-18H2,1H3,(H,27,33)
JHEHRJKMZZRIFH-UHFFFAOYSA-N
CSID:2463287, http://www.chemspider.com/Chemical-Structure.2463287.html (accessed 13:17, May 9, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.57 (Adapted Stein & Brown method) Melting Pt (deg C): 297.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-016 (Modified Grain method) Subcooled liquid VP: 4.88E-013 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): 320.9 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.329E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -18.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5757 Biowin2 (Non-Linear Model) : 0.1997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8766 (months ) Biowin4 (Primary Survey Model) : 3.5735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2407 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9141 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): 6.51E-011 Pa (4.88E-013 mm Hg) Log Koa (Koawin est ): 21.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+004 Octanol/air (Koa) model: 3.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9586 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.687E+006 Log Koc: 6.227 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 = 1.025 (BCF = 10.59) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.918E+017 hours (1.632E+016 days) Half-Life from Model Lake : 4.274E+018 hours (1.781E+017 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 8.33e-008 4.35 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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