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4-Amino-N-{2-[(3-chloro-4,5-dimethoxybenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
COc1cc(cc(c1OC)Cl)CNCCNC(=O)c2c(non2)N
InChI=1S/C14H18ClN5O4/c1-22-10-6-8(5-9(15)12(10)23-2)7-17-3-4-18-14(21)11-13(16)20-24-19-11/h5-6,17H,3-4,7H2,1-2H3,(H2,16,20)(H,18,21)
GLPXLWSSFHORED-UHFFFAOYSA-N
CSID:2413614, http://www.chemspider.com/Chemical-Structure.2413614.html (accessed 23:47, May 1, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.29 (Adapted Stein & Brown method) Melting Pt (deg C): 228.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-011 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 228.2 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1871e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.923E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -18.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7898 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9254 (months ) Biowin4 (Primary Survey Model) : 3.4637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1129 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1839 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): 4.91E-007 Pa (3.68E-009 mm Hg) Log Koa (Koawin est ): 20.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11 Octanol/air (Koa) model: 6.92E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7543 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148 Log Koc: 2.170 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 = 0.561 (BCF = 3.64) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 3.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.914E+017 hours (1.214E+016 days) Half-Life from Model Lake : 3.179E+018 hours (1.324E+017 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 1.19e-011 1.96 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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