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N-(4-Ethoxyphenyl)-2-{3-[2-(3-methyl-2-thienyl)ethyl]-2,5-dioxo-1-phenyl-4-imidazolidinyl}acetamide
CCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=O)N2CCc3c(ccs3)C)c4ccccc4
InChI=1S/C26H27N3O4S/c1-3-33-21-11-9-19(10-12-21)27-24(30)17-22-25(31)29(20-7-5-4-6-8-20)26(32)28(22)15-13-23-18(2)14-16-34-23/h4-12,14,16,22H,3,13,15,17H2,1-2H3,(H,27,30)
IKTYDYUVKWOKLZ-UHFFFAOYSA-N
CSID:4099782, http://www.chemspider.com/Chemical-Structure.4099782.html (accessed 20:28, Jun 10, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.02 (Adapted Stein & Brown method) Melting Pt (deg C): 320.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-017 (Modified Grain method) Subcooled liquid VP: 2.3E-014 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): 1.534 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0005881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.342E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -15.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0997 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9038 (months ) Biowin4 (Primary Survey Model) : 3.3091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1495 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8410 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-012 Pa (2.3E-014 mm Hg) Log Koa (Koawin est ): 18.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+005 Octanol/air (Koa) model: 1.17E+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 = 84.7664 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 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 : 1.477E+005 Log Koc: 5.169 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 = 1.836 (BCF = 68.51) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 9.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+014 hours (5.353E+012 days) Half-Life from Model Lake : 1.401E+015 hours (5.839E+013 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.0046 3.03 1000 Water 9.94 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.505 1.3e+004 0 Persistence Time: 2.67e+003 hr
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