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4-{[1-(4-Ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl](2-phenylethyl)amino}-4-oxobutanoic acid
CCOc1ccc(cc1)N2C(=O)CC(C2=O)N(CCc3ccccc3)C(=O)CCC(=O)O
InChI=1S/C24H26N2O6/c1-2-32-19-10-8-18(9-11-19)26-22(28)16-20(24(26)31)25(21(27)12-13-23(29)30)15-14-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H,29,30)
IRRMAWSNUHVWQN-UHFFFAOYSA-N
CSID:2141766, http://www.chemspider.com/Chemical-Structure.2141766.html (accessed 01:31, May 3, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.82 (Adapted Stein & Brown method) Melting Pt (deg C): 305.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-016 (Modified Grain method) Subcooled liquid VP: 1.91E-013 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): 141.1 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.765E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -17.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1363 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4296 (weeks-months) Biowin4 (Primary Survey Model) : 3.8196 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1592 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1857 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): 2.55E-011 Pa (1.91E-013 mm Hg) Log Koa (Koawin est ): 18.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+005 Octanol/air (Koa) model: 7.24E+005 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 = 63.8785 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.009 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 : 5892 Log Koc: 3.770 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: 1.28 (estimated) Volatilization from Water: Henry LC: 1.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.759E+015 hours (3.233E+014 days) Half-Life from Model Lake : 8.465E+016 hours (3.527E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.09e-005 4.02 1000 Water 36.8 900 1000 Soil 63.1 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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