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N,N-Dimethyl-6-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1,3,5-triazine-2,4-diamine
CC(C)(C)c1ccc(cc1)OCc2nc(nc(n2)N(C)C)N
InChI=1S/C16H23N5O/c1-16(2,3)11-6-8-12(9-7-11)22-10-13-18-14(17)20-15(19-13)21(4)5/h6-9H,10H2,1-5H3,(H2,17,18,19,20)
IIWDBUOPSYPOLI-UHFFFAOYSA-N
CSID:3813580, http://www.chemspider.com/Chemical-Structure.3813580.html (accessed 20:00, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.49 (Adapted Stein & Brown method) Melting Pt (deg C): 176.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-008 (Modified Grain method) Subcooled liquid VP: 2.35E-006 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): 1.83 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81957 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 : 2.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.365E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -7.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1226 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6273 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0681 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5380 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): 0.000313 Pa (2.35E-006 mm Hg) Log Koa (Koawin est ): 12.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00957 Octanol/air (Koa) model: 0.597 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.257 Mackay model : 0.434 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0170 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4514 Log Koc: 3.655 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 = 2.423 (BCF = 264.8) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.422E+006 hours (1.426E+005 days) Half-Life from Model Lake : 3.733E+007 hours (1.556E+006 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000681 7.33 1000 Water 3.63 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 5.14 3.89e+004 0 Persistence Time: 8.48e+003 hr
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