Try beta.chemspider
Methyl 2-amino-6-bromo-1,3-benzothiazole-4-carboxylate
COC(=O)c1cc(cc2c1nc(s2)N)Br
InChI=1S/C9H7BrN2O2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3,(H2,11,12)
YFSUAMFRUMAKQD-UHFFFAOYSA-N
CSID:11505167, http://www.chemspider.com/Chemical-Structure.11505167.html (accessed 17:43, Jul 7, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.21 (Adapted Stein & Brown method) Melting Pt (deg C): 161.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-005 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): 68.35 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4743.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.957E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4409 Biowin2 (Non-Linear Model) : 0.3603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months) Biowin4 (Primary Survey Model) : 3.4005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2276 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4597 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 13.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 9.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7556 E-12 cm3/molecule-sec Half-Life = 1.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1250 Log Koc: 3.097 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.400 (BCF = 25.12) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 3.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.927E+009 hours (1.219E+008 days) Half-Life from Model Lake : 3.193E+010 hours (1.33E+009 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 2.89e-006 33.1 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.181 8.1e+003 0 Persistence Time: 1.72e+003 hr
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