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2-(5-Chloro-2-thienyl)-2-oxoethyl 4-chloro-2-hydroxybenzoate
O=C(c1sc(Cl)cc1)COC(=O)c2ccc(Cl)cc2O
InChI=1S/C13H8Cl2O4S/c14-7-1-2-8(9(16)5-7)13(18)19-6-10(17)11-3-4-12(15)20-11/h1-5,16H,6H2
WEJYHRLLULVPBQ-UHFFFAOYSA-N
CSID:6607859, http://www.chemspider.com/Chemical-Structure.6607859.html (accessed 13:09, May 11, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.25 (Adapted Stein & Brown method) Melting Pt (deg C): 180.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-009 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 3.945 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Thiophenes Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.406E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5219 Biowin2 (Non-Linear Model) : 0.2333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2282 (months ) Biowin4 (Primary Survey Model) : 3.2857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3555 Biowin6 (MITI Non-Linear Model): 0.0645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5589 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): 3.25E-005 Pa (2.44E-007 mm Hg) Log Koa (Koawin est ): 11.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0922 Octanol/air (Koa) model: 0.166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.769 Mackay model : 0.881 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9509 E-12 cm3/molecule-sec Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1264 Log Koc: 3.102 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.992E+000 L/mol-sec Kb Half-Life at pH 8: 4.027 days Kb Half-Life at pH 7: 40.270 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.567 (BCF = 36.86) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.324E+005 hours (3.468E+004 days) Half-Life from Model Lake : 9.081E+006 hours (3.784E+005 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0264 17.2 1000 Water 7.86 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 8.71 1.3e+004 0 Persistence Time: 2.97e+003 hr
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