Try beta.chemspider
2-[(3,5-Dichlorophenyl)amino]-2-oxoethyl 3,4-diethoxybenzoate
CCOc1ccc(cc1OCC)C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl
InChI=1S/C19H19Cl2NO5/c1-3-25-16-6-5-12(7-17(16)26-4-2)19(24)27-11-18(23)22-15-9-13(20)8-14(21)10-15/h5-10H,3-4,11H2,1-2H3,(H,22,23)
GXNKPAZENRNLPH-UHFFFAOYSA-N
CSID:1760463, http://www.chemspider.com/Chemical-Structure.1760463.html (accessed 07:15, Jul 9, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.77 (Adapted Stein & Brown method) Melting Pt (deg C): 229.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-011 (Modified Grain method) Subcooled liquid VP: 3.38E-009 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): 0.3605 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.235E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -11.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8346 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8447 (months ) Biowin4 (Primary Survey Model) : 3.5109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5572 Biowin6 (MITI Non-Linear Model): 0.1432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6622 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): 4.51E-007 Pa (3.38E-009 mm Hg) Log Koa (Koawin est ): 16.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66 Octanol/air (Koa) model: 2.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6251 E-12 cm3/molecule-sec Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2047 Log Koc: 3.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.716E-002 L/mol-sec Kb Half-Life at pH 8: 170.091 days Kb Half-Life at pH 7: 4.657 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.774 (BCF = 594.2) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 6.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.706E+010 hours (7.107E+008 days) Half-Life from Model Lake : 1.861E+011 hours (7.753E+009 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000123 10 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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