Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(3S)-2,5-Dioxo-3-pyrrolidinyl]-4-[(4-fluorobenzoyl)amino]piperidinium
O=C1NC(=O)C[C@@H]1[NH+]3CCC(NC(=O)c2ccc(F)cc2)CC3
InChI=1S/C16H18FN3O3/c17-11-3-1-10(2-4-11)15(22)18-12-5-7-20(8-6-12)13-9-14(21)19-16(13)23/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21,23)/p+1/t13-/m0/s1
ZAOVHODETMQOIB-ZDUSSCGKSA-O
CSID:5684681, http://www.chemspider.com/Chemical-Structure.5684681.html (accessed 07:40, Jun 30, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.37 (Adapted Stein & Brown method) Melting Pt (deg C): 272.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-014 (Modified Grain method) Subcooled liquid VP: 1.33E-011 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): 3262 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2192e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.233E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -15.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7775 (months ) Biowin4 (Primary Survey Model) : 3.3179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0223 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7095 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): 1.77E-009 Pa (1.33E-011 mm Hg) Log Koa (Koawin est ): 15.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+003 Octanol/air (Koa) model: 1.05E+003 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 = 150.9773 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 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 : 1467 Log Koc: 3.166 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: 0.54 (estimated) Volatilization from Water: Henry LC: 1.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.258E+013 hours (2.191E+012 days) Half-Life from Model Lake : 5.736E+014 hours (2.39E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.86e-005 1.7 1000 Water 47.1 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight