N-Ethyl-6-methoxy-N'-(2-methyl-2-propanyl)-1,3,5-triazine-2,4-diamine
CCNc1nc(nc(n1)OC)NC(C)(C)C
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
BCQMBFHBDZVHKU-UHFFFAOYSA-N
CSID:33617, http://www.chemspider.com/Chemical-Structure.33617.html (accessed 07:05, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.60 Log Kow (Exper. database match) = 3.10 Exper. Ref: Finizio,A et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.84 (Adapted Stein & Brown method) Melting Pt (deg C): 126.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-005 (Modified Grain method) MP (exp database): 123.5 deg C VP (exp database): 2.00E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.88E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 72.64 log Kow used: 3.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 130 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.39 mg/L Wat Sol (Exper. database match) = 130.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-009 atm-m3/mole Group Method: Incomplete Exper Database: 4.56E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.983E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (exp database) Log Kaw used: -6.729 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1303 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9153 (months ) Biowin4 (Primary Survey Model) : 3.1721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1576 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3259 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): 0.00251 Pa (1.88E-005 mm Hg) Log Koa (Koawin est ): 9.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0414 Mackay model : 0.0874 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5332 E-12 cm3/molecule-sec Half-Life = 1.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.5 Log Koc: 2.160 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 = 1.367 (BCF = 23.28) log Kow used: 3.10 (expkow database) Volatilization from Water: Henry LC: 4.56E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.927E+005 hours (8030 days) Half-Life from Model Lake : 2.103E+006 hours (8.761E+004 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0219 24.4 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.64e+003 hr
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