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Methyl 3-{[3-(chloromethyl)benzoyl]amino}-2-thiophenecarboxylate
COC(=O)c1c(ccs1)NC(=O)c2cccc(c2)CCl
InChI=1S/C14H12ClNO3S/c1-19-14(18)12-11(5-6-20-12)16-13(17)10-4-2-3-9(7-10)8-15/h2-7H,8H2,1H3,(H,16,17)
PTDJCZIESZVKBW-UHFFFAOYSA-N
CSID:2057930, http://www.chemspider.com/Chemical-Structure.2057930.html (accessed 05:18, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.26 (Adapted Stein & Brown method) Melting Pt (deg C): 201.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-007 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): 21.69 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8730 Biowin2 (Non-Linear Model) : 0.9715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months) Biowin4 (Primary Survey Model) : 3.7346 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2561 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2341 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 13.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 5.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2237 E-12 cm3/molecule-sec Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 294.7 Log Koc: 2.469 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 = 1.731 (BCF = 53.78) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.208E+008 hours (2.587E+007 days) Half-Life from Model Lake : 6.772E+009 hours (2.822E+008 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.000149 12.1 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.8e+003 hr
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