Try beta.chemspider
(4-{[(4-Iodophenoxy)acetyl]amino}phenoxy)acetic acid
c1cc(ccc1NC(=O)COc2ccc(cc2)I)OCC(=O)O
InChI=1S/C16H14INO5/c17-11-1-5-13(6-2-11)22-9-15(19)18-12-3-7-14(8-4-12)23-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
PAHZHCLLTMRCNP-UHFFFAOYSA-N
CSID:1080934, http://www.chemspider.com/Chemical-Structure.1080934.html (accessed 01:27, Jul 7, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.18 (Adapted Stein & Brown method) Melting Pt (deg C): 239.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-012 (Modified Grain method) Subcooled liquid VP: 9.51E-010 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): 2.965 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.494 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 : 1.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.702E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -14.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3322 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4043 (weeks-months) Biowin4 (Primary Survey Model) : 3.8496 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0800 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0996 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): 1.27E-007 Pa (9.51E-010 mm Hg) Log Koa (Koawin est ): 17.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 9.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4186 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.681 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 : 72.43 Log Koc: 1.860 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: 3.33 (estimated) Volatilization from Water: Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.898E+012 hours (3.707E+011 days) Half-Life from Model Lake : 9.707E+013 hours (4.045E+012 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 1.52e-006 9.36 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.578 8.1e+003 0 Persistence Time: 1.82e+003 hr
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