Try beta.chemspider
4-Amino-N~5~-(4-ethylphenyl)-N~5~-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-1,2-thiazole-3,5-dicarboxamide
CCc1ccc(cc1)N(CC(=O)NCc2ccc(cc2)F)C(=O)c3c(c(ns3)C(=O)N)N
InChI=1S/C22H22FN5O3S/c1-2-13-5-9-16(10-6-13)28(22(31)20-18(24)19(21(25)30)27-32-20)12-17(29)26-11-14-3-7-15(23)8-4-14/h3-10H,2,11-12,24H2,1H3,(H2,25,30)(H,26,29)
TWCSKQWMVGFOFS-UHFFFAOYSA-N
CSID:2439836, http://www.chemspider.com/Chemical-Structure.2439836.html (accessed 16:05, Apr 24, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.89 (Adapted Stein & Brown method) Melting Pt (deg C): 324.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-018 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 47.13 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 411.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.999E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -20.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1721 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4132 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3992 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0915 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): 2E-012 Pa (1.5E-014 mm Hg) Log Koa (Koawin est ): 22.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+006 Octanol/air (Koa) model: 7.48E+009 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 = 34.8056 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.688 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 : 3.306E+004 Log Koc: 4.519 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 = 0.621 (BCF = 4.178) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 4.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.968E+019 hours (1.237E+018 days) Half-Life from Model Lake : 3.238E+020 hours (1.349E+019 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.78e-008 7.38 1000 Water 31.3 4.32e+003 1000 Soil 68.6 8.64e+003 1000 Sediment 0.0955 3.89e+004 0 Persistence Time: 2.39e+003 hr
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