Try beta.chemspider
4-(3-Bromophenyl)-2-methyl-1,3-thiazole
Cc1nc(cs1)c2cccc(c2)Br
InChI=1S/C10H8BrNS/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,1H3
GVHUQXQVSWGYSH-UHFFFAOYSA-N
CSID:2056810, http://www.chemspider.com/Chemical-Structure.2056810.html (accessed 02:07, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.98 (Adapted Stein & Brown method) Melting Pt (deg C): 117.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000254 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): 5.874 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.759E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -5.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5709 Biowin2 (Non-Linear Model) : 0.1543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4267 (weeks-months) Biowin4 (Primary Survey Model) : 3.2590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2054 Biowin6 (MITI Non-Linear Model): 0.0831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0128 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): 0.0339 Pa (0.000254 mm Hg) Log Koa (Koawin est ): 9.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-005 Octanol/air (Koa) model: 0.000721 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00319 Mackay model : 0.00704 Octanol/air (Koa) model: 0.0545 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4650 E-12 cm3/molecule-sec Half-Life = 2.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8889 Log Koc: 3.949 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 = 2.530 (BCF = 338.5) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7237 hours (301.5 days) Half-Life from Model Lake : 7.908E+004 hours (3295 days) Removal In Wastewater Treatment: Total removal: 39.42 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.518 57.5 1000 Water 13 900 1000 Soil 81.7 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.51e+003 hr
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