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4-Methyl-2-(2-methyl-2-propanyl)phenyl 4-(2,4-dichlorophenoxy)butanoate
Cc1ccc(c(c1)C(C)(C)C)OC(=O)CCCOc2ccc(cc2Cl)Cl
InChI=1S/C21H24Cl2O3/c1-14-7-9-18(16(12-14)21(2,3)4)26-20(24)6-5-11-25-19-10-8-15(22)13-17(19)23/h7-10,12-13H,5-6,11H2,1-4H3
WEJKAVNDNQFJOU-UHFFFAOYSA-N
CSID:12128229, http://www.chemspider.com/Chemical-Structure.12128229.html (accessed 17:13, May 21, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.10 (Adapted Stein & Brown method) Melting Pt (deg C): 170.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-008 (Modified Grain method) Subcooled liquid VP: 9.15E-007 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): 0.001147 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00082392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.292E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -4.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3713 Biowin2 (Non-Linear Model) : 0.1893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7075 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0308 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3952 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0579 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): 0.000122 Pa (9.15E-007 mm Hg) Log Koa (Koawin est ): 12.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.47 Mackay model : 0.663 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0930 E-12 cm3/molecule-sec Half-Life = 0.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.377E+005 Log Koc: 5.139 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.526E-001 L/mol-sec Kb Half-Life at pH 8: 17.725 days Kb Half-Life at pH 7: 177.248 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.044 (BCF = 1.106e+004) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 7.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1508 hours (62.83 days) Half-Life from Model Lake : 1.662E+004 hours (692.4 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0333 11.6 1000 Water 0.734 4.32e+003 1000 Soil 42.9 8.64e+003 1000 Sediment 56.4 3.89e+004 0 Persistence Time: 1.14e+004 hr
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