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Diethyl (4-chlorophenoxy)malonate
CCOC(=O)C(C(=O)OCC)Oc1ccc(cc1)Cl
InChI=1S/C13H15ClO5/c1-3-17-12(15)11(13(16)18-4-2)19-10-7-5-9(14)6-8-10/h5-8,11H,3-4H2,1-2H3
JJQHMFJEJRHLGI-UHFFFAOYSA-N
CSID:13379673, http://www.chemspider.com/Chemical-Structure.13379673.html (accessed 05:35, Jul 8, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.92 (Adapted Stein & Brown method) Melting Pt (deg C): 7.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000488 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 71.33 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -6.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9089 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5813 (weeks-months) Biowin4 (Primary Survey Model) : 3.8038 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8299 Biowin6 (MITI Non-Linear Model): 0.8210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3008 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): 0.0651 Pa (0.000488 mm Hg) Log Koa (Koawin est ): 8.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E-005 Octanol/air (Koa) model: 0.000185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00367 Octanol/air (Koa) model: 0.0145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.7392 E-12 cm3/molecule-sec Half-Life = 0.996 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.9 Log Koc: 2.190 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.392E-001 L/mol-sec Kb Half-Life at pH 8: 33.531 days Kb Half-Life at pH 7: 335.314 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.385 (BCF = 24.29) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.937E+004 hours (2474 days) Half-Life from Model Lake : 6.478E+005 hours (2.699E+004 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.114 23.9 1000 Water 15.2 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.56e+003 hr
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