Try beta.chemspider
Ethyl 3-(2-chlorophenyl)-3-({[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetyl}amino)propanoate
CCOC(=O)CC(c1ccccc1Cl)NC(=O)Cn2nc(nn2)c3ccccc3C
InChI=1S/C21H22ClN5O3/c1-3-30-20(29)12-18(16-10-6-7-11-17(16)22)23-19(28)13-27-25-21(24-26-27)15-9-5-4-8-14(15)2/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)
XRMJGJSNJOJCNK-UHFFFAOYSA-N
CSID:4157406, http://www.chemspider.com/Chemical-Structure.4157406.html (accessed 23:12, Jul 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.83 (Adapted Stein & Brown method) Melting Pt (deg C): 260.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-013 (Modified Grain method) Subcooled liquid VP: 6.22E-011 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): 4.03 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -14.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8004 Biowin2 (Non-Linear Model) : 0.9059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0581 (months ) Biowin4 (Primary Survey Model) : 3.4309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1618 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0659 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): 8.29E-009 Pa (6.22E-011 mm Hg) Log Koa (Koawin est ): 17.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 362 Octanol/air (Koa) model: 9.59E+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 = 24.1145 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.323 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 : 1.188E+006 Log Koc: 6.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.741 (BCF = 55.04) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 9.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+013 hours (5.455E+011 days) Half-Life from Model Lake : 1.428E+014 hours (5.951E+012 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 1.17e-005 10.6 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight