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2-[(2-Cyanoethyl)(methyl)amino]-2-oxoethyl 2-[(2-fluorophenyl)amino]nicotinate
CN(CCC#N)C(=O)COC(=O)c1cccnc1Nc2ccccc2F
InChI=1S/C18H17FN4O3/c1-23(11-5-9-20)16(24)12-26-18(25)13-6-4-10-21-17(13)22-15-8-3-2-7-14(15)19/h2-4,6-8,10H,5,11-12H2,1H3,(H,21,22)
GGTJDQVSIGEPMA-UHFFFAOYSA-N
CSID:1590039, http://www.chemspider.com/Chemical-Structure.1590039.html (accessed 22:03, May 21, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.79 (Adapted Stein & Brown method) Melting Pt (deg C): 214.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-010 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 31.55 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.943E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -17.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0709 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6592 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2264 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1337 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): 2.77E-006 Pa (2.08E-008 mm Hg) Log Koa (Koawin est ): 20.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 4.36E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8137 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2599 Log Koc: 3.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.41) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.747E+016 hours (1.561E+015 days) Half-Life from Model Lake : 4.087E+017 hours (1.703E+016 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 6.07e-012 4.22 1000 Water 15.4 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.06e+003 hr
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