Try beta.chemspider
Methyl 2-acetamido-3,3,3-trifluoro-N-(3-pyridinylmethyl)-N-(4-pyridinylmethyl)alaninate
CC(=O)NC(C(=O)OC)(C(F)(F)F)N(Cc1ccncc1)Cc2cccnc2
InChI=1S/C18H19F3N4O3/c1-13(26)24-17(16(27)28-2,18(19,20)21)25(11-14-5-8-22-9-6-14)12-15-4-3-7-23-10-15/h3-10H,11-12H2,1-2H3,(H,24,26)
RMGAYFQZCNHYKT-UHFFFAOYSA-N
CSID:3623504, http://www.chemspider.com/Chemical-Structure.3623504.html (accessed 23:24, Jun 15, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.26 (Adapted Stein & Brown method) Melting Pt (deg C): 207.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-010 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 3.064e+004 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.086E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -15.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2756 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0010 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0736 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6241 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): 7.24E-006 Pa (5.43E-008 mm Hg) Log Koa (Koawin est ): 15.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.414 Octanol/air (Koa) model: 673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5308 E-12 cm3/molecule-sec Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.063E+005 Log Koc: 5.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.38 (estimated) Volatilization from Water: Henry LC: 2.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.447E+013 hours (2.27E+012 days) Half-Life from Model Lake : 5.942E+014 hours (2.476E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.38e-009 13.1 1000 Water 52.1 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight