Try beta.chemspider
4-{[2-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)benzoyl]amino}benzoic acid
CC(C)(C)c1ccc(cc1)OCC(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
InChI=1S/C26H26N2O5/c1-26(2,3)18-10-14-20(15-11-18)33-16-23(29)28-22-7-5-4-6-21(22)24(30)27-19-12-8-17(9-13-19)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
KAPJTFPTGPEAIO-UHFFFAOYSA-N
CSID:1034751, http://www.chemspider.com/Chemical-Structure.1034751.html (accessed 12:33, May 4, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.39 (Adapted Stein & Brown method) Melting Pt (deg C): 311.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-017 (Modified Grain method) Subcooled liquid VP: 8.26E-014 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): 0.007268 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033282 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 : 3.53E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.082E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -15.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0801 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9217 (months ) Biowin4 (Primary Survey Model) : 3.5458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4261 Biowin6 (MITI Non-Linear Model): 0.0761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5482 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): 1.1E-011 Pa (8.26E-014 mm Hg) Log Koa (Koawin est ): 22.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+005 Octanol/air (Koa) model: 3.03E+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 = 47.0088 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.730 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 : 5644 Log Koc: 3.752 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 = 1.750 (BCF = 56.23) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 3.53E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.505E+014 hours (1.46E+013 days) Half-Life from Model Lake : 3.823E+015 hours (1.593E+014 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.000225 5.46 1000 Water 1.91 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 51.1 1.3e+004 0 Persistence Time: 5.58e+003 hr
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