Try beta.chemspider
5-{[(2,4-Dichlorophenoxy)acetyl]amino}isophthalic acid
c1cc(c(cc1Cl)Cl)OCC(=O)Nc2cc(cc(c2)C(=O)O)C(=O)O
InChI=1S/C16H11Cl2NO6/c17-10-1-2-13(12(18)6-10)25-7-14(20)19-11-4-8(15(21)22)3-9(5-11)16(23)24/h1-6H,7H2,(H,19,20)(H,21,22)(H,23,24)
AOFINWDNHAQDEK-UHFFFAOYSA-N
CSID:1103106, http://www.chemspider.com/Chemical-Structure.1103106.html (accessed 02:04, Jul 2, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.40 (Adapted Stein & Brown method) Melting Pt (deg C): 261.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 5.66E-011 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): 1.862 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17807 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 : 4.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.991E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -17.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8956 Biowin2 (Non-Linear Model) : 0.9647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 3.2608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7561 Biowin6 (MITI Non-Linear Model): 0.3198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3738 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): 7.55E-009 Pa (5.66E-011 mm Hg) Log Koa (Koawin est ): 21.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 398 Octanol/air (Koa) model: 1.08E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0703 E-12 cm3/molecule-sec Half-Life = 1.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.3 Log Koc: 2.892 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: 3.88 (estimated) Volatilization from Water: Henry LC: 4.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.732E+016 hours (1.138E+015 days) Half-Life from Model Lake : 2.981E+017 hours (1.242E+016 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 5.56e-009 31.8 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.9e+003 hr
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