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4-Benzoyl-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)Nc3nc4c(s3)cccc4Br
InChI=1S/C21H13BrN2O2S/c22-16-7-4-8-17-18(16)23-21(27-17)24-20(26)15-11-9-14(10-12-15)19(25)13-5-2-1-3-6-13/h1-12H,(H,23,24,26)
BOWIOMBSOIBAIS-UHFFFAOYSA-N
CSID:20835279, http://www.chemspider.com/Chemical-Structure.20835279.html (accessed 23:03, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.67 (Adapted Stein & Brown method) Melting Pt (deg C): 263.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.97E-014 (Modified Grain method) Subcooled liquid VP: 4.12E-011 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): 0.02576 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.227E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -15.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7741 Biowin2 (Non-Linear Model) : 0.3012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.2514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0791 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0507 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): 5.49E-009 Pa (4.12E-011 mm Hg) Log Koa (Koawin est ): 20.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 546 Octanol/air (Koa) model: 2.3E+008 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 = 7.9535 E-12 cm3/molecule-sec Half-Life = 1.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.138 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 : 1.408E+005 Log Koc: 5.149 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 = 2.826 (BCF = 669.7) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+014 hours (4.182E+012 days) Half-Life from Model Lake : 1.095E+015 hours (4.562E+013 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 1.41e-006 32.3 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
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