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2-Phenyl-N-(2-pyridinylmethyl)acetamide
c1ccc(cc1)CC(=O)NCc2ccccn2
InChI=1S/C14H14N2O/c17-14(10-12-6-2-1-3-7-12)16-11-13-8-4-5-9-15-13/h1-9H,10-11H2,(H,16,17)
YJSICNKSIVITMJ-UHFFFAOYSA-N
CSID:719434, http://www.chemspider.com/Chemical-Structure.719434.html (accessed 05:39, Jul 9, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.14 (Adapted Stein & Brown method) Melting Pt (deg C): 161.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-007 (Modified Grain method) Subcooled liquid VP: 5.57E-006 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): 3.133e+004 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17610 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.091E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -11.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8782 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3779 (weeks-months) Biowin4 (Primary Survey Model) : 3.6443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0947 Biowin6 (MITI Non-Linear Model): 0.0602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1395 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): 0.000743 Pa (5.57E-006 mm Hg) Log Koa (Koawin est ): 12.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00404 Octanol/air (Koa) model: 0.973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.127 Mackay model : 0.244 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7944 E-12 cm3/molecule-sec Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.332E+004 Log Koc: 4.124 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 = 0.479 (BCF = 3.012) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 2.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.214E+009 hours (1.756E+008 days) Half-Life from Model Lake : 4.597E+010 hours (1.915E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.8e-006 16.3 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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