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4-Amino-N~5~-[1-(cyclopentylamino)-1-oxo-2-butanyl]-N~5~-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CCC(C(=O)NC1CCCC1)N(c2ccc(cc2)OC)C(=O)c3c(c(ns3)C(=O)N)N
InChI=1S/C21H27N5O4S/c1-3-15(20(28)24-12-6-4-5-7-12)26(13-8-10-14(30-2)11-9-13)21(29)18-16(22)17(19(23)27)25-31-18/h8-12,15H,3-7,22H2,1-2H3,(H2,23,27)(H,24,28)
RYWVSKAIVPFAEF-UHFFFAOYSA-N
CSID:2431145, http://www.chemspider.com/Chemical-Structure.2431145.html (accessed 22:34, Apr 23, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.59 (Adapted Stein & Brown method) Melting Pt (deg C): 317.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-017 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 77.39 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2856.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -20.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0640 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8589 (months ) Biowin4 (Primary Survey Model) : 3.7900 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0721 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0887 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): 4.87E-012 Pa (3.65E-014 mm Hg) Log Koa (Koawin est ): 22.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E+005 Octanol/air (Koa) model: 4.79E+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 = 43.4451 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.954 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 : 892.6 Log Koc: 2.951 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 = 0.484 (BCF = 3.045) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 4.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.841E+019 hours (1.184E+018 days) Half-Life from Model Lake : 3.099E+020 hours (1.291E+019 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.42e-008 5.91 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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