Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-[4-(2-Methyl-2-propanyl)phenyl]-1-oxo-2-propanyl (2,4-dichlorophenoxy)acetate
Clc2cc(Cl)ccc2OCC(=O)O[C@H](C(=O)c1ccc(cc1)C(C)(C)C)C
InChI=1S/C21H22Cl2O4/c1-13(20(25)14-5-7-15(8-6-14)21(2,3)4)27-19(24)12-26-18-10-9-16(22)11-17(18)23/h5-11,13H,12H2,1-4H3/t13-/m0/s1
OWVUSNGOKSCXOC-ZDUSSCGKSA-N
CSID:6173645, http://www.chemspider.com/Chemical-Structure.6173645.html (accessed 20:02, Jul 6, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.77 (Adapted Stein & Brown method) Melting Pt (deg C): 182.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-009 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.0175 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.619E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -6.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3168 Biowin2 (Non-Linear Model) : 0.0640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7289 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2890 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4709 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): 4.99E-005 Pa (3.74E-007 mm Hg) Log Koa (Koawin est ): 12.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0602 Octanol/air (Koa) model: 0.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.685 Mackay model : 0.828 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8756 E-12 cm3/molecule-sec Half-Life = 0.983 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.287E+004 Log Koc: 4.110 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.178E+003 L/mol-sec Kb Half-Life at pH 8: 9.809 minutes Kb Half-Life at pH 7: 1.635 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.135 (BCF = 1365) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 9.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243E+005 hours (5179 days) Half-Life from Model Lake : 1.356E+006 hours (5.65E+004 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.0218 23.6 1000 Water 1.21 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 42.2 3.89e+004 0 Persistence Time: 1.19e+004 hr
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