Try beta.chemspider
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide
CC(C)c1nnc(s1)NC(=O)c2cccs2
InChI=1S/C10H11N3OS2/c1-6(2)9-12-13-10(16-9)11-8(14)7-4-3-5-15-7/h3-6H,1-2H3,(H,11,13,14)
QHUNHMHRRXNTLK-UHFFFAOYSA-N
CSID:708093, http://www.chemspider.com/Chemical-Structure.708093.html (accessed 13:40, Apr 27, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.97 (Adapted Stein & Brown method) Melting Pt (deg C): 191.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-009 (Modified Grain method) Subcooled liquid VP: 3.7E-007 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): 346.6 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 690.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.367E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -10.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8918 Biowin2 (Non-Linear Model) : 0.9358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5103 (weeks-months) Biowin4 (Primary Survey Model) : 3.6191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1008 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2586 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): 4.93E-005 Pa (3.7E-007 mm Hg) Log Koa (Koawin est ): 12.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0608 Octanol/air (Koa) model: 2.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.687 Mackay model : 0.829 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6620 E-12 cm3/molecule-sec Half-Life = 0.917 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.006 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.14 Log Koc: 1.757 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 = 0.937 (BCF = 8.649) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 3.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.492E+009 hours (1.038E+008 days) Half-Life from Model Lake : 2.718E+010 hours (1.133E+009 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 1.39e-005 22 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.0946 8.1e+003 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight