Try beta.chemspider
1-(2-Methoxyphenyl)-5-oxo-N-(5-{[2-oxo-2-(propylamino)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide
CCCNC(=O)CSc1nnc(s1)NC(=O)C2CC(=O)N(C2)c3ccccc3OC
InChI=1S/C19H23N5O4S2/c1-3-8-20-15(25)11-29-19-23-22-18(30-19)21-17(27)12-9-16(26)24(10-12)13-6-4-5-7-14(13)28-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,25)(H,21,22,27)
IBMJTXIGSXOSKE-UHFFFAOYSA-N
CSID:20751105, http://www.chemspider.com/Chemical-Structure.20751105.html (accessed 15:27, May 11, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.66 (Adapted Stein & Brown method) Melting Pt (deg C): 331.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-018 (Modified Grain method) Subcooled liquid VP: 5.62E-015 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): 45.92 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2274.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -21.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2959 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9850 (months ) Biowin4 (Primary Survey Model) : 3.8926 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1837 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3530 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): 7.49E-013 Pa (5.62E-015 mm Hg) Log Koa (Koawin est ): 22.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E+006 Octanol/air (Koa) model: 3.62E+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 = 45.5425 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.818 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 : 1.212E+004 Log Koc: 4.084 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 = 0.500 (BCF = 3.162) log Kow used: 0.24 (estimated) Volatilization from Water: Henry LC: 2.88E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.31E+020 hours (1.796E+019 days) Half-Life from Model Lake : 4.702E+021 hours (1.959E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.46e-008 5.64 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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