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6-{[3,5-Dimethyl-4-(1-piperidinylsulfonyl)-1H-pyrazol-1-yl]methyl}-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
Cc1ccc(cc1)Nc2nc(nc(n2)N)Cn3c(c(c(n3)C)S(=O)(=O)N4CCCCC4)C
InChI=1S/C21H28N8O2S/c1-14-7-9-17(10-8-14)23-21-25-18(24-20(22)26-21)13-29-16(3)19(15(2)27-29)32(30,31)28-11-5-4-6-12-28/h7-10H,4-6,11-13H2,1-3H3,(H3,22,23,24,25,26)
RRSDFMGYTZPJRT-UHFFFAOYSA-N
CSID:10993182, http://www.chemspider.com/Chemical-Structure.10993182.html (accessed 01:56, Jul 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.23 (Adapted Stein & Brown method) Melting Pt (deg C): 278.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 0.3045 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.052E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -14.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2362 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4499 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7091 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6445 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9022 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): 8.65E-010 Pa (6.49E-012 mm Hg) Log Koa (Koawin est ): 18.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E+003 Octanol/air (Koa) model: 6.11E+005 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 = 226.9492 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs 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 : 1.207E+005 Log Koc: 5.082 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 = 2.269 (BCF = 185.9) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.836E+012 hours (2.848E+011 days) Half-Life from Model Lake : 7.458E+013 hours (3.107E+012 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 8.07e-005 1.13 1000 Water 3.81 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.29 3.89e+004 0 Persistence Time: 8.3e+003 hr
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