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4-{[4-(Diallylsulfamoyl)phenyl]amino}-4-oxobutanoic acid
C=CCN(CC=C)S(=O)(=O)c1ccc(cc1)NC(=O)CCC(=O)O
InChI=1S/C16H20N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-8H,1-2,9-12H2,(H,17,19)(H,20,21)
PLXIMHXWQYFVNK-UHFFFAOYSA-N
CSID:1032073, http://www.chemspider.com/Chemical-Structure.1032073.html (accessed 23:47, May 11, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.35 (Adapted Stein & Brown method) Melting Pt (deg C): 241.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-012 (Modified Grain method) Subcooled liquid VP: 7.43E-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): 66.21 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 327.26 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 : 3.97E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.381E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -14.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8626 Biowin2 (Non-Linear Model) : 0.7923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7308 (weeks-months) Biowin4 (Primary Survey Model) : 3.9303 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2392 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2639 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): 9.91E-008 Pa (7.43E-010 mm Hg) Log Koa (Koawin est ): 17.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.3 Octanol/air (Koa) model: 2.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7406 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs 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 : 140.4 Log Koc: 2.147 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: 2.29 (estimated) Volatilization from Water: Henry LC: 3.97E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.769E+013 hours (1.154E+012 days) Half-Life from Model Lake : 3.02E+014 hours (1.258E+013 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 6.67e-007 2.59 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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