Try beta.chemspider
N~2~-({4-Amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-N-(3-fluorophenyl)-N~2~-methylglycinamide
Fc1cccc(c1)NC(=O)CN(C)Cc2nc(nc(n2)Nc3c(cccc3)C)N
InChI=1S/C20H22FN7O/c1-13-6-3-4-9-16(13)24-20-26-17(25-19(22)27-20)11-28(2)12-18(29)23-15-8-5-7-14(21)10-15/h3-10H,11-12H2,1-2H3,(H,23,29)(H3,22,24,25,26,27)
AHMNPUHGOIZFGI-UHFFFAOYSA-N
CSID:6889127, http://www.chemspider.com/Chemical-Structure.6889127.html (accessed 10:52, May 4, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.23 (Adapted Stein & Brown method) Melting Pt (deg C): 258.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-013 (Modified Grain method) Subcooled liquid VP: 8.2E-011 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): 26.11 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.603E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -16.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6491 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5024 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6367 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): 1.09E-008 Pa (8.2E-011 mm Hg) Log Koa (Koawin est ): 19.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 4.98E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.3006 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.672 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.965E+005 Log Koc: 5.293 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 = 0.871 (BCF = 7.434) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.48E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.346E+015 hours (1.394E+014 days) Half-Life from Model Lake : 3.65E+016 hours (1.521E+015 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 1.99e-008 0.922 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight