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3-(Isonicotinoylamino)-3-phenylpropanoate
c1ccc(cc1)C(CC(=O)[O-])NC(=O)c2ccncc2
InChI=1S/C15H14N2O3/c18-14(19)10-13(11-4-2-1-3-5-11)17-15(20)12-6-8-16-9-7-12/h1-9,13H,10H2,(H,17,20)(H,18,19)/p-1
NUJVFWWGRWNFLF-UHFFFAOYSA-M
CSID:2698765, http://www.chemspider.com/Chemical-Structure.2698765.html (accessed 21:03, Aug 8, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.58 (Adapted Stein & Brown method) Melting Pt (deg C): 204.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-010 (Modified Grain method) Subcooled liquid VP: 7.55E-008 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): 1171 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91247 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 : 5.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -15.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8752 Biowin2 (Non-Linear Model) : 0.9350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7201 (weeks-months) Biowin4 (Primary Survey Model) : 4.0349 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.1253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5144 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): 1.01E-005 Pa (7.55E-008 mm Hg) Log Koa (Koawin est ): 17.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.298 Octanol/air (Koa) model: 2.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6283 E-12 cm3/molecule-sec Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 486.3 Log Koc: 2.687 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: 1.40 (estimated) Volatilization from Water: Henry LC: 5.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+014 hours (7.911E+012 days) Half-Life from Model Lake : 2.071E+015 hours (8.63E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.01e-009 11.9 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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