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N-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-5-methyl-2-furamide
Cc1ccc(o1)C(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChI=1S/C15H11BrN2O2S/c1-9-2-7-13(20-9)14(19)18-15-17-12(8-21-15)10-3-5-11(16)6-4-10/h2-8H,1H3,(H,17,18,19)
NLQRJGKZAQIPHV-UHFFFAOYSA-N
CSID:1027663, http://www.chemspider.com/Chemical-Structure.1027663.html (accessed 05:29, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.03 (Adapted Stein & Brown method) Melting Pt (deg C): 217.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.4321 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -11.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7291 Biowin2 (Non-Linear Model) : 0.3639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1314 (months ) Biowin4 (Primary Survey Model) : 3.3071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0239 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7716 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): 2.04E-006 Pa (1.53E-008 mm Hg) Log Koa (Koawin est ): 16.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.4261 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+004 Log Koc: 4.024 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 = 2.975 (BCF = 944.9) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 2.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.808E+010 hours (1.587E+009 days) Half-Life from Model Lake : 4.155E+011 hours (1.731E+010 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 1.03e-005 2.61 1000 Water 6.96 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.27e+003 hr
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