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Isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
YMTINGFKWWXKFG-UHFFFAOYSA-N
CSID:3222, http://www.chemspider.com/Chemical-Structure.3222.html (accessed 13:57, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.47 (Adapted Stein & Brown method) Melting Pt (deg C): 157.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-007 (Modified Grain method) MP (exp database): 80.5 deg C Subcooled liquid VP: 2.1E-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): 0.1957 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -6.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5223 Biowin2 (Non-Linear Model) : 0.5052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0426 (months ) Biowin4 (Primary Survey Model) : 3.2922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3858 Biowin6 (MITI Non-Linear Model): 0.1025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1900 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 11.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2438 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4341 Log Koc: 3.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.391E-003 L/mol-sec Kb Half-Life at pH 8: 5.001 years Kb Half-Life at pH 7: 50.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.459 (BCF = 287.4) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 4.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.494E+005 hours (1.039E+004 days) Half-Life from Model Lake : 2.721E+006 hours (1.134E+005 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.0156 10.2 1000 Water 5.57 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 25.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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