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2-[1-Benzyl-3-(4-methoxybenzyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-phenylacetamide
COc1ccc(cc1)CN2C(C(=O)N(C2=S)Cc3ccccc3)CC(=O)Nc4ccccc4
InChI=1S/C26H25N3O3S/c1-32-22-14-12-20(13-15-22)17-28-23(16-24(30)27-21-10-6-3-7-11-21)25(31)29(26(28)33)18-19-8-4-2-5-9-19/h2-15,23H,16-18H2,1H3,(H,27,30)
CWIWSMNVZWIKOE-UHFFFAOYSA-N
CSID:3004784, http://www.chemspider.com/Chemical-Structure.3004784.html (accessed 09:33, May 6, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.34 (Adapted Stein & Brown method) Melting Pt (deg C): 314.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-017 (Modified Grain method) Subcooled liquid VP: 5.37E-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): 0.3538 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.110E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5473 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 3.8879 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0140 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6180 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): 7.16E-012 Pa (5.37E-014 mm Hg) Log Koa (Koawin est ): 17.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.19E+005 Octanol/air (Koa) model: 3.64E+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 = 174.3121 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 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 : 4.365E+004 Log Koc: 4.640 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 = 2.513 (BCF = 326.2) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.144E+011 hours (2.143E+010 days) Half-Life from Model Lake : 5.612E+012 hours (2.338E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0341 1.47 1000 Water 12.3 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 5.56 1.3e+004 0 Persistence Time: 1.83e+003 hr
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