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N-{1-(4-Ethylphenyl)-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-2-(2-thienyl)acetamide
CCc1ccc(cc1)C(C(=O)NCc2ccc(cc2)OC)N(CCOC)C(=O)Cc3cccs3
InChI=1S/C27H32N2O4S/c1-4-20-7-11-22(12-8-20)26(27(31)28-19-21-9-13-23(33-3)14-10-21)29(15-16-32-2)25(30)18-24-6-5-17-34-24/h5-14,17,26H,4,15-16,18-19H2,1-3H3,(H,28,31)
BJMRTYUUYBCDRP-UHFFFAOYSA-N
CSID:2462030, http://www.chemspider.com/Chemical-Structure.2462030.html (accessed 04:37, Jul 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.23 (Adapted Stein & Brown method) Melting Pt (deg C): 286.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-015 (Modified Grain method) Subcooled liquid VP: 2.3E-012 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): 0.03799 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.894E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -14.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8329 Biowin2 (Non-Linear Model) : 0.8234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8121 (months ) Biowin4 (Primary Survey Model) : 3.4955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2541 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8332 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 19.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 3.87E+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 = 109.8763 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 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 : 3.316E+005 Log Koc: 5.521 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 = 3.267 (BCF = 1847) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 2.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.861E+012 hours (2.442E+011 days) Half-Life from Model Lake : 6.394E+013 hours (2.664E+012 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.000638 2.34 1000 Water 5.58 1.44e+003 1000 Soil 70.9 2.88e+003 1000 Sediment 23.5 1.3e+004 0 Persistence Time: 3.67e+003 hr
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