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2-(2,5-Dimethyl-3-thienyl)-2-oxoethyl 1-(4-chlorophenyl)cyclopropanecarboxylate
O=C(c1c(sc(c1)C)C)COC(=O)C3(c2ccc(Cl)cc2)CC3
InChI=1S/C18H17ClO3S/c1-11-9-15(12(2)23-11)16(20)10-22-17(21)18(7-8-18)13-3-5-14(19)6-4-13/h3-6,9H,7-8,10H2,1-2H3
VRZDGBZZKDFUHA-UHFFFAOYSA-N
CSID:7242568, http://www.chemspider.com/Chemical-Structure.7242568.html (accessed 07:51, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.58 (Adapted Stein & Brown method) Melting Pt (deg C): 181.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-008 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 0.2109 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.834E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -6.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5055 Biowin2 (Non-Linear Model) : 0.2884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9776 (months ) Biowin4 (Primary Survey Model) : 3.0953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4225 Biowin6 (MITI Non-Linear Model): 0.1226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5552 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 11.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9499 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7471 Log Koc: 3.873 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.985E-001 L/mol-sec Kb Half-Life at pH 8: 40.419 days Kb Half-Life at pH 7: 1.107 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.845 (BCF = 6.995) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 5.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.148E+005 hours (8952 days) Half-Life from Model Lake : 2.344E+006 hours (9.766E+004 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.0277 16.1 1000 Water 5.39 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 27.4 1.3e+004 0 Persistence Time: 3.62e+003 hr
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