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4-Cyano-N-(1,3-thiazol-2-yl)benzamide
c1cc(ccc1C#N)C(=O)Nc2nccs2
InChI=1S/C11H7N3OS/c12-7-8-1-3-9(4-2-8)10(15)14-11-13-5-6-16-11/h1-6H,(H,13,14,15)
BWENODBAUXESFE-UHFFFAOYSA-N
CSID:654027, http://www.chemspider.com/Chemical-Structure.654027.html (accessed 12:31, Jul 7, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.44 (Adapted Stein & Brown method) Melting Pt (deg C): 182.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 328.8 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 240.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.202E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -12.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1556 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5560 (weeks-months) Biowin4 (Primary Survey Model) : 3.6572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2777 Biowin6 (MITI Non-Linear Model): 0.0952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3044 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 71.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1478 E-12 cm3/molecule-sec Half-Life = 1.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.8 Log Koc: 2.067 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 = 0.838 (BCF = 6.88) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 8.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+011 hours (4.403E+009 days) Half-Life from Model Lake : 1.153E+012 hours (4.803E+010 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 1.63e-007 28.1 1000 Water 23 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 1.42e+003 hr
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