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N-(3-Benzyl-5-{2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}-4-oxo-2-thioxo-1-imidazolidinyl)benzamide
Cc1ccc(c(c1)C)NC(=O)CC2C(=O)N(C(=S)N2NC(=O)c3ccccc3)Cc4ccccc4
InChI=1S/C27H26N4O3S/c1-18-13-14-22(19(2)15-18)28-24(32)16-23-26(34)30(17-20-9-5-3-6-10-20)27(35)31(23)29-25(33)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3,(H,28,32)(H,29,33)
OQJHODCBOFNAEM-UHFFFAOYSA-N
CSID:2166417, http://www.chemspider.com/Chemical-Structure.2166417.html (accessed 00:04, Jul 7, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 814.12 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-020 (Modified Grain method) Subcooled liquid VP: 1.34E-016 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): 1.864 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.965E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -16.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3017 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9098 (months ) Biowin4 (Primary Survey Model) : 3.4293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6593 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7893 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): 1.79E-014 Pa (1.34E-016 mm Hg) Log Koa (Koawin est ): 19.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+008 Octanol/air (Koa) model: 1.07E+007 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 = 86.3891 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.486 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 : 4.205E+004 Log Koc: 4.624 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 = 1.708 (BCF = 51.01) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 7.6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.699E+015 hours (7.081E+013 days) Half-Life from Model Lake : 1.854E+016 hours (7.724E+014 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0383 2.97 1000 Water 12.5 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.428 1.3e+004 0 Persistence Time: 2.05e+003 hr
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