Try beta.chemspider
(4-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}phenoxy)acetic acid
Cc1cc(cc(c1Cl)C)OCC(=O)Nc2ccc(cc2)OCC(=O)O
InChI=1S/C18H18ClNO5/c1-11-7-15(8-12(2)18(11)19)24-9-16(21)20-13-3-5-14(6-4-13)25-10-17(22)23/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)
DZXNRIYXMOZMCA-UHFFFAOYSA-N
CSID:2244820, http://www.chemspider.com/Chemical-Structure.2244820.html (accessed 06:05, Apr 29, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.13 (Adapted Stein & Brown method) Melting Pt (deg C): 236.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-012 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 2.374 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.543E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -13.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0479 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2331 (months ) Biowin4 (Primary Survey Model) : 3.7657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5653 Biowin6 (MITI Non-Linear Model): 0.2082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8554 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): 1.93E-007 Pa (1.45E-009 mm Hg) Log Koa (Koawin est ): 17.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.5 Octanol/air (Koa) model: 8.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3770 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198 Log Koc: 2.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 5.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.103E+012 hours (8.763E+010 days) Half-Life from Model Lake : 2.294E+013 hours (9.559E+011 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 2.4e-006 4.05 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
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