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N-[2-(2-{2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}-2H-tetrazol-5-yl)phenyl]cyclopropanecarboxamide
CCOc1ccc(cc1)NC(=O)Cn2nc(nn2)c3ccccc3NC(=O)C4CC4
InChI=1S/C21H22N6O3/c1-2-30-16-11-9-15(10-12-16)22-19(28)13-27-25-20(24-26-27)17-5-3-4-6-18(17)23-21(29)14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,28)(H,23,29)
PNEPUJAZXOHCTC-UHFFFAOYSA-N
CSID:565262, http://www.chemspider.com/Chemical-Structure.565262.html (accessed 13:29, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.22 (Adapted Stein & Brown method) Melting Pt (deg C): 294.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-016 (Modified Grain method) Subcooled liquid VP: 7.66E-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): 138.3 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.966E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -15.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1063 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.7493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1683 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1133 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): 1.02E-010 Pa (7.66E-013 mm Hg) Log Koa (Koawin est ): 16.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E+004 Octanol/air (Koa) model: 2.19E+004 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 = 27.3904 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.686 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 : 2.258E+005 Log Koc: 5.354 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 = 0.477 (BCF = 2.998) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 9.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+014 hours (5.288E+012 days) Half-Life from Model Lake : 1.385E+015 hours (5.769E+013 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000213 9.37 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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