Try beta.chemspider
Methyl 2-[(bromoacetyl)amino]-3-thiophenecarboxylate
COC(=O)c1ccsc1NC(=O)CBr
InChI=1S/C8H8BrNO3S/c1-13-8(12)5-2-3-14-7(5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
AWBRULIUSXEIOR-UHFFFAOYSA-N
CSID:1222424, http://www.chemspider.com/Chemical-Structure.1222424.html (accessed 16:47, May 21, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.66 (Adapted Stein & Brown method) Melting Pt (deg C): 163.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-007 (Modified Grain method) Subcooled liquid VP: 8.96E-006 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): 996.9 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3008.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.233E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -9.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9533 Biowin2 (Non-Linear Model) : 0.8001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6995 (weeks-months) Biowin4 (Primary Survey Model) : 3.9162 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5181 Biowin6 (MITI Non-Linear Model): 0.1152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5547 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): 0.00119 Pa (8.96E-006 mm Hg) Log Koa (Koawin est ): 11.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00251 Octanol/air (Koa) model: 0.0634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0832 Mackay model : 0.167 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0154 E-12 cm3/molecule-sec Half-Life = 5.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.685 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.1 Log Koc: 1.281 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 = 0.397 (BCF = 2.496) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 2.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.921E+008 hours (1.634E+007 days) Half-Life from Model Lake : 4.278E+009 hours (1.782E+008 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.26e-005 127 1000 Water 34.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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