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N-(2,3-Dihydroxypropyl)-1-(5-nitro-2-pyridinyl)-3-piperidinecarboxamide
c1cc(ncc1[N+](=O)[O-])N2CCCC(C2)C(=O)NCC(CO)O
InChI=1S/C14H20N4O5/c19-9-12(20)7-16-14(21)10-2-1-5-17(8-10)13-4-3-11(6-15-13)18(22)23/h3-4,6,10,12,19-20H,1-2,5,7-9H2,(H,16,21)
YRYSYAZHJAUSCB-UHFFFAOYSA-N
CSID:17487354, http://www.chemspider.com/Chemical-Structure.17487354.html (accessed 20:32, May 7, 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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.18 (Adapted Stein & Brown method) Melting Pt (deg C): 232.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method) Subcooled liquid VP: 2.5E-012 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): 397.4 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.557E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -19.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4559 Biowin2 (Non-Linear Model) : 0.0457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1096 (months ) Biowin4 (Primary Survey Model) : 3.4290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0544 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9549 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): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 19.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 6.5E+006 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 = 80.9142 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.586 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 : 10 Log Koc: 1.000 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: -0.41 (estimated) Volatilization from Water: Henry LC: 3.59E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.937E+018 hours (1.224E+017 days) Half-Life from Model Lake : 3.204E+019 hours (1.335E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.28e-009 3.17 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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