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2-[(2-Methyl-2-propanyl)oxy]-2-oxoethyl 2-amino-3,5-dichlorobenzoate
CC(C)(C)OC(=O)COC(=O)c1cc(cc(c1N)Cl)Cl
InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-10(17)6-19-12(18)8-4-7(14)5-9(15)11(8)16/h4-5H,6,16H2,1-3H3
YHSNZJDZLIEYNF-UHFFFAOYSA-N
CSID:3975295, http://www.chemspider.com/Chemical-Structure.3975295.html (accessed 08:04, Apr 23, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.67 (Adapted Stein & Brown method) Melting Pt (deg C): 115.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-006 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 1.461 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-010 atm-m3/mole Group Method: 1.07E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.485E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1610 Biowin2 (Non-Linear Model) : 0.2612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0118 (months ) Biowin4 (Primary Survey Model) : 3.2512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4364 Biowin6 (MITI Non-Linear Model): 0.0861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6404 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): 0.00536 Pa (4.02E-005 mm Hg) Log Koa (Koawin est ): 12.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00056 Octanol/air (Koa) model: 0.652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0198 Mackay model : 0.0429 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3224 E-12 cm3/molecule-sec Half-Life = 8.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 97.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.5 Log Koc: 2.066 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.982E+002 L/mol-sec Kb Half-Life at pH 8: 58.276 minutes Kb Half-Life at pH 7: 9.713 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.732 (BCF = 539) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.938E+006 hours (1.641E+005 days) Half-Life from Model Lake : 4.296E+007 hours (1.79E+006 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0012 194 1000 Water 7.76 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 6.99 1.3e+004 0 Persistence Time: 3.07e+003 hr
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