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2-(2,4-Dimethoxyphenyl)-2-oxoethyl 4-(4-methoxyphenyl)-5-methyl-2-thiophenecarboxylate
Cc1c(cc(s1)C(=O)OCC(=O)c2ccc(cc2OC)OC)c3ccc(cc3)OC
InChI=1S/C23H22O6S/c1-14-19(15-5-7-16(26-2)8-6-15)12-22(30-14)23(25)29-13-20(24)18-10-9-17(27-3)11-21(18)28-4/h5-12H,13H2,1-4H3
DTTFFHJKIXIWGY-UHFFFAOYSA-N
CSID:1845307, http://www.chemspider.com/Chemical-Structure.1845307.html (accessed 21:12, Jul 7, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.81 (Adapted Stein & Brown method) Melting Pt (deg C): 231.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.51E-009 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): 0.1033 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.149E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -10.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1759 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1252 (months ) Biowin4 (Primary Survey Model) : 3.6020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6484 Biowin6 (MITI Non-Linear Model): 0.3137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1978 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): 3.35E-007 Pa (2.51E-009 mm Hg) Log Koa (Koawin est ): 15.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96 Octanol/air (Koa) model: 2.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.7456 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.947E+004 Log Koc: 4.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.343 (BCF = 220.5) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 3.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.875E+009 hours (1.615E+008 days) Half-Life from Model Lake : 4.228E+010 hours (1.762E+009 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000635 1.26 1000 Water 6.06 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 20.2 1.3e+004 0 Persistence Time: 3.5e+003 hr
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