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Ethyl 3-amino-5-(2,4-dichlorophenyl)-2-thiophenecarboxylate
CCOC(=O)c1c(cc(s1)c2ccc(cc2Cl)Cl)N
InChI=1S/C13H11Cl2NO2S/c1-2-18-13(17)12-10(16)6-11(19-12)8-4-3-7(14)5-9(8)15/h3-6H,2,16H2,1H3
BJLLLDCVKCNFQN-UHFFFAOYSA-N
CSID:1787861, http://www.chemspider.com/Chemical-Structure.1787861.html (accessed 03:29, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.40 (Adapted Stein & Brown method) Melting Pt (deg C): 176.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-008 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 2.202 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.085E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1726 Biowin2 (Non-Linear Model) : 0.0342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0925 (months ) Biowin4 (Primary Survey Model) : 3.1814 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0525 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5097 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): 0.000189 Pa (1.42E-006 mm Hg) Log Koa (Koawin est ): 12.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0158 Octanol/air (Koa) model: 0.307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.364 Mackay model : 0.559 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.3942 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2167 Log Koc: 3.336 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.592 (BCF = 391) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.791E+006 hours (1.163E+005 days) Half-Life from Model Lake : 3.045E+007 hours (1.269E+006 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00278 1.63 1000 Water 8.38 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 4.94 1.3e+004 0 Persistence Time: 2.87e+003 hr
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