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2-(1-Piperidinyl)-N-[3-(1H-tetrazol-1-yl)phenyl]acetamide
c1cc(cc(c1)n2cnnn2)NC(=O)CN3CCCCC3
InChI=1S/C14H18N6O/c21-14(10-19-7-2-1-3-8-19)16-12-5-4-6-13(9-12)20-11-15-17-18-20/h4-6,9,11H,1-3,7-8,10H2,(H,16,21)
KQUNPSYZUINUOF-UHFFFAOYSA-N
CSID:568434, http://www.chemspider.com/Chemical-Structure.568434.html (accessed 04:50, Apr 26, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.26 (Adapted Stein & Brown method) Melting Pt (deg C): 205.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 436.3 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2153e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.314E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -14.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6161 Biowin2 (Non-Linear Model) : 0.3569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2574 (weeks-months) Biowin4 (Primary Survey Model) : 3.3520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0912 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8579 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): 9.13E-006 Pa (6.85E-008 mm Hg) Log Koa (Koawin est ): 15.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 420 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7923 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.395E+004 Log Koc: 4.144 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: 0.26 (estimated) Volatilization from Water: Henry LC: 2.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.81E+013 hours (1.588E+012 days) Half-Life from Model Lake : 4.157E+014 hours (1.732E+013 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 6.65e-009 2.14 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 989 hr
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