Try beta.chemspider
4-Oxo-4-{[2-(1-piperidinyl)phenyl]amino}butanoic acid
c1ccc(c(c1)NC(=O)CCC(=O)O)N2CCCCC2
InChI=1S/C15H20N2O3/c18-14(8-9-15(19)20)16-12-6-2-3-7-13(12)17-10-4-1-5-11-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,18)(H,19,20)
WQFJIMIQIBQSGI-UHFFFAOYSA-N
CSID:738185, http://www.chemspider.com/Chemical-Structure.738185.html (accessed 01:29, Jun 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.09 (Adapted Stein & Brown method) Melting Pt (deg C): 203.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.72E-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): 154.9 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1702.7 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 : 9.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -13.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6936 Biowin2 (Non-Linear Model) : 0.5489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6441 (weeks-months) Biowin4 (Primary Survey Model) : 3.7520 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3433 Biowin6 (MITI Non-Linear Model): 0.1482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5497 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): 1.16E-005 Pa (8.72E-008 mm Hg) Log Koa (Koawin est ): 15.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.258 Octanol/air (Koa) model: 1.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3863 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149.5 Log Koc: 2.175 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: 2.38 (estimated) Volatilization from Water: Henry LC: 9.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.742E+011 hours (4.059E+010 days) Half-Life from Model Lake : 1.063E+013 hours (4.428E+011 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.24e-007 2.41 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight