Try beta.chemspider
N-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
c1ccc(cc1)C(=O)Nc2nnc(s2)c3ccccc3F
InChI=1S/C15H10FN3OS/c16-12-9-5-4-8-11(12)14-18-19-15(21-14)17-13(20)10-6-2-1-3-7-10/h1-9H,(H,17,19,20)
APVVKSBTXXDQAK-UHFFFAOYSA-N
CSID:3432049, http://www.chemspider.com/Chemical-Structure.3432049.html (accessed 08:19, Jul 9, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.00 (Adapted Stein & Brown method) Melting Pt (deg C): 220.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 48.96 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.653E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1333 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.6397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0396 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3725 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 14.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2223 E-12 cm3/molecule-sec Half-Life = 2.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1333 Log Koc: 3.125 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 = 1.467 (BCF = 29.3) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 3.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.195E+010 hours (1.331E+009 days) Half-Life from Model Lake : 3.486E+011 hours (1.452E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.14e-005 60.8 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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