Try beta.chemspider
Methyl 4-{[(3-pyridinylcarbonyl)amino]methyl}benzoate
COC(=O)c1ccc(cc1)CNC(=O)c2cccnc2
InChI=1S/C15H14N2O3/c1-20-15(19)12-6-4-11(5-7-12)9-17-14(18)13-3-2-8-16-10-13/h2-8,10H,9H2,1H3,(H,17,18)
OQTNVKCWFAMPFG-UHFFFAOYSA-N
CSID:1798707, http://www.chemspider.com/Chemical-Structure.1798707.html (accessed 07:25, May 8, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.91 (Adapted Stein & Brown method) Melting Pt (deg C): 186.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.57E-007 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): 849.5 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.568E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -12.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8486 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4737 (weeks-months) Biowin4 (Primary Survey Model) : 3.8734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3554 Biowin6 (MITI Non-Linear Model): 0.1752 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2308 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): 8.76E-005 Pa (6.57E-007 mm Hg) Log Koa (Koawin est ): 14.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0342 Octanol/air (Koa) model: 65.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.553 Mackay model : 0.733 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4409 E-12 cm3/molecule-sec Half-Life = 0.935 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1411 Log Koc: 3.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.139E-002 L/mol-sec Kb Half-Life at pH 8: 255.554 days Kb Half-Life at pH 7: 6.997 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.163) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 3.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.908E+011 hours (1.212E+010 days) Half-Life from Model Lake : 3.172E+012 hours (1.322E+011 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1e-007 22.4 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight