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N-[2-(1-{2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}-1H-tetrazol-5-yl)phenyl]-3-phenylpropanamide
CCOc1ccc(cc1)NC(=O)Cn2c(nnn2)c3ccccc3NC(=O)CCc4ccccc4
InChI=1S/C26H26N6O3/c1-2-35-21-15-13-20(14-16-21)27-25(34)18-32-26(29-30-31-32)22-10-6-7-11-23(22)28-24(33)17-12-19-8-4-3-5-9-19/h3-11,13-16H,2,12,17-18H2,1H3,(H,27,34)(H,28,33)
CQIDQWOIPFNXRR-UHFFFAOYSA-N
CSID:924185, http://www.chemspider.com/Chemical-Structure.924185.html (accessed 14:46, May 11, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.80 (Adapted Stein & Brown method) Melting Pt (deg C): 327.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-018 (Modified Grain method) Subcooled liquid VP: 9.76E-015 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): 3.468 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.641E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -16.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2585 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9400 (months ) Biowin4 (Primary Survey Model) : 3.5932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0394 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2675 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): 1.3E-012 Pa (9.76E-015 mm Hg) Log Koa (Koawin est ): 19.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+006 Octanol/air (Koa) model: 3.99E+006 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 = 36.5164 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.515 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 : 4.82E+006 Log Koc: 6.683 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 = 1.557 (BCF = 36.04) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.922E+014 hours (4.134E+013 days) Half-Life from Model Lake : 1.082E+016 hours (4.51E+014 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.00161 7.03 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.236 1.3e+004 0 Persistence Time: 2.63e+003 hr
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