Try beta.chemspider
1-({4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-5-(1-pyrrolidinylsulfonyl)-2(1H)-pyridinone
Cc1ccc(cc1)Nc2nc(nc(n2)N)Cn3cc(ccc3=O)S(=O)(=O)N4CCCC4
InChI=1S/C20H23N7O3S/c1-14-4-6-15(7-5-14)22-20-24-17(23-19(21)25-20)13-26-12-16(8-9-18(26)28)31(29,30)27-10-2-3-11-27/h4-9,12H,2-3,10-11,13H2,1H3,(H3,21,22,23,24,25)
HFVLJHFVOJPAPY-UHFFFAOYSA-N
CSID:10979162, http://www.chemspider.com/Chemical-Structure.10979162.html (accessed 00:44, May 10, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.21 (Adapted Stein & Brown method) Melting Pt (deg C): 289.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-012 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): 48.18 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 807.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.110E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -17.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3442 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5787 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5572 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8271 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 19.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 8.85E+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 = 254.4954 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 5.751E+004 Log Koc: 4.760 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 = 0.372 (BCF = 2.355) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.38E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.809E+016 hours (1.17E+015 days) Half-Life from Model Lake : 3.064E+017 hours (1.277E+016 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 2.92e-007 0.98 1000 Water 28.7 4.32e+003 1000 Soil 71.2 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 2.56e+003 hr
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