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N-[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2-thiophenecarboxamide
c1cc(sc1)C(=O)NCC(=O)Nc2nccs2
InChI=1S/C10H9N3O2S2/c14-8(13-10-11-3-5-17-10)6-12-9(15)7-2-1-4-16-7/h1-5H,6H2,(H,12,15)(H,11,13,14)
ZHFNZHVENONTQQ-UHFFFAOYSA-N
CSID:10956053, http://www.chemspider.com/Chemical-Structure.10956053.html (accessed 18:58, Jul 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.81 (Adapted Stein & Brown method) Melting Pt (deg C): 219.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-008 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): 2441 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53860 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.393E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -12.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0406 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5000 (weeks-months) Biowin4 (Primary Survey Model) : 3.8729 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2606 Biowin6 (MITI Non-Linear Model): 0.0840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7508 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 13.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9746 E-12 cm3/molecule-sec Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.9 Log Koc: 2.100 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 = 0.102 (BCF = 1.264) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 4.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.922E+011 hours (8.009E+009 days) Half-Life from Model Lake : 2.097E+012 hours (8.737E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 7.16e-006 9.88 1000 Water 40.2 900 1000 Soil 59.7 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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