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Ethyl 5-(4-chlorophenyl)-2-formyl-3-furoate
CCOC(=O)c1cc(oc1C=O)c2ccc(cc2)Cl
InChI=1S/C14H11ClO4/c1-2-18-14(17)11-7-12(19-13(11)8-16)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3
XFOQMTOCKSVCBO-UHFFFAOYSA-N
CSID:2077276, http://www.chemspider.com/Chemical-Structure.2077276.html (accessed 23:49, May 9, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.27 (Adapted Stein & Brown method) Melting Pt (deg C): 135.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-006 (Modified Grain method) Subcooled liquid VP: 1.89E-005 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): 14.66 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.652E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -6.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8913 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5392 (weeks-months) Biowin4 (Primary Survey Model) : 3.7059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7352 Biowin6 (MITI Non-Linear Model): 0.6225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1975 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 10.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.00342 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.215 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3868 E-12 cm3/molecule-sec Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 956.1 Log Koc: 2.980 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.949E-001 L/mol-sec Kb Half-Life at pH 8: 41.161 days Kb Half-Life at pH 7: 1.127 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.047 (BCF = 111.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 6.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+005 hours (6246 days) Half-Life from Model Lake : 1.636E+006 hours (6.815E+004 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.0446 11 1000 Water 12.2 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.04 8.1e+003 0 Persistence Time: 1.71e+003 hr
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