Try beta.chemspider
5-Bromo-3-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzofuran-2-carboxamide
Cc1c2cc(ccc2oc1C(=O)Nc3nc(ns3)c4ccccc4)Br
InChI=1S/C18H12BrN3O2S/c1-10-13-9-12(19)7-8-14(13)24-15(10)17(23)21-18-20-16(22-25-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21,22,23)
LDGWHACZWDMGHE-UHFFFAOYSA-N
CSID:12261405, http://www.chemspider.com/Chemical-Structure.12261405.html (accessed 15:20, May 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.37 (Adapted Stein & Brown method) Melting Pt (deg C): 252.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-013 (Modified Grain method) Subcooled liquid VP: 1.67E-010 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): 0.07021 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.270E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -12.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8329 Biowin2 (Non-Linear Model) : 0.6261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0406 (months ) Biowin4 (Primary Survey Model) : 3.2383 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1197 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6488 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): 2.23E-008 Pa (1.67E-010 mm Hg) Log Koa (Koawin est ): 17.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 135 Octanol/air (Koa) model: 9.73E+004 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 = 21.7924 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.890 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 : 1.327E+004 Log Koc: 4.123 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 = 3.403 (BCF = 2531) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.028E+010 hours (3.762E+009 days) Half-Life from Model Lake : 9.849E+011 hours (4.104E+010 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00041 11.8 1000 Water 4.78 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 29.3 1.3e+004 0 Persistence Time: 3.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight