Try beta.chemspider
Dimethyl 5-{[(2,4-dichloro-6-methylphenoxy)acetyl]amino}isophthalate
Cc1cc(cc(c1OCC(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC)Cl)Cl
InChI=1S/C19H17Cl2NO6/c1-10-4-13(20)8-15(21)17(10)28-9-16(23)22-14-6-11(18(24)26-2)5-12(7-14)19(25)27-3/h4-8H,9H2,1-3H3,(H,22,23)
LCARSTTTWSCMJO-UHFFFAOYSA-N
CSID:1129531, http://www.chemspider.com/Chemical-Structure.1129531.html (accessed 13:13, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.12 (Adapted Stein & Brown method) Melting Pt (deg C): 228.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 0.1917 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.636E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -12.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9249 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9372 (months ) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5985 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9967 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 17.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 6.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6306 E-12 cm3/molecule-sec Half-Life = 1.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 654.8 Log Koc: 2.816 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.289E-001 L/mol-sec Kb Half-Life at pH 8: 12.755 days Kb Half-Life at pH 7: 127.552 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.942 (BCF = 876) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 4.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.539E+011 hours (1.058E+010 days) Half-Life from Model Lake : 2.77E+012 hours (1.154E+011 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 6.8e-006 33.6 1000 Water 7.08 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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