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N-Benzyl-N~2~-{4,6-bis[(2,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}alaninamide
Cc1ccc(c(c1)C)Nc2nc(nc(n2)NC(C)C(=O)NCc3ccccc3)Nc4ccc(cc4C)C
InChI=1S/C29H33N7O/c1-18-11-13-24(20(3)15-18)32-28-34-27(31-22(5)26(37)30-17-23-9-7-6-8-10-23)35-29(36-28)33-25-14-12-19(2)16-21(25)4/h6-16,22H,17H2,1-5H3,(H,30,37)(H3,31,32,33,34,35,36)
SXXKNRAYKOBKAU-UHFFFAOYSA-N
CSID:17522597, http://www.chemspider.com/Chemical-Structure.17522597.html (accessed 17:21, Jun 8, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.40 (Adapted Stein & Brown method) Melting Pt (deg C): 307.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-017 (Modified Grain method) Subcooled liquid VP: 1.44E-013 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): 0.0004615 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.407E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -17.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3768 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1216 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6862 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8417 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2149 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): 1.92E-011 Pa (1.44E-013 mm Hg) Log Koa (Koawin est ): 24.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+005 Octanol/air (Koa) model: 8.53E+011 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 = 223.9353 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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 : 3.013E+007 Log Koc: 7.479 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 = 4.104 (BCF = 1.27e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 1.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.727E+015 hours (4.053E+014 days) Half-Life from Model Lake : 1.061E+017 hours (4.421E+015 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 1.8e-006 1.15 1000 Water 0.624 4.32e+003 1000 Soil 53.1 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 1.48e+004 hr
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