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2-(Diisopropylamino)-2-oxoethyl 2-amino-3,5-dichlorobenzoate
CC(C)N(C(C)C)C(=O)COC(=O)c1cc(cc(c1N)Cl)Cl
InChI=1S/C15H20Cl2N2O3/c1-8(2)19(9(3)4)13(20)7-22-15(21)11-5-10(16)6-12(17)14(11)18/h5-6,8-9H,7,18H2,1-4H3
YFVPHSMURSFMLV-UHFFFAOYSA-N
CSID:1785854, http://www.chemspider.com/Chemical-Structure.1785854.html (accessed 05:45, Apr 26, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.80 (Adapted Stein & Brown method) Melting Pt (deg C): 177.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-008 (Modified Grain method) Subcooled liquid VP: 9.31E-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): 0.8315 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.027 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 : 1.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.319E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -11.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3680 Biowin2 (Non-Linear Model) : 0.2517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9697 (months ) Biowin4 (Primary Survey Model) : 3.3421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4572 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): 0.000124 Pa (9.31E-007 mm Hg) Log Koa (Koawin est ): 15.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 1.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0552 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 745.7 Log Koc: 2.873 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.324E+000 L/mol-sec Kb Half-Life at pH 8: 2.414 days Kb Half-Life at pH 7: 24.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.806 (BCF = 640.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+010 hours (4.209E+008 days) Half-Life from Model Lake : 1.102E+011 hours (4.592E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 1.02e-006 7.77 1000 Water 7.56 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 8.38 1.3e+004 0 Persistence Time: 3.12e+003 hr
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