(4Z)-4-(Ethylimino)-N-(2-methyl-2-propanyl)-6-(methylsulfanyl)-1,4-dihydro-1,3,5-triazin-2-amine
CC/N=c\1/nc([nH]c(n1)SC)NC(C)(C)C
InChI=1S/C10H19N5S/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)
IROINLKCQGIITA-UHFFFAOYSA-N
CSID:12874, http://www.chemspider.com/Chemical-Structure.12874.html (accessed 05:53, Jun 9, 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) = 3.77 Log Kow (Exper. database match) = 3.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.08 (Adapted Stein & Brown method) Melting Pt (deg C): 139.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-005 (Modified Grain method) MP (exp database): 104 deg C BP (exp database): 157 @ 0.06 mm Hg deg C VP (exp database): 2.10E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.27E-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): 16.89 log Kow used: 3.74 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 25 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.55 mg/L Wat Sol (Exper. database match) = 25.00 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 : 9.09E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.15E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.419E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (exp database) Log Kaw used: -6.328 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0093 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9379 (months ) Biowin4 (Primary Survey Model) : 3.0718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0854 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5039 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 10.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 0.00287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6634 E-12 cm3/molecule-sec Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 635.3 Log Koc: 2.803 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 = 1.860 (BCF = 72.41) log Kow used: 3.74 (expkow database) Volatilization from Water: Henry LC: 1.15E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.91E+004 hours (3296 days) Half-Life from Model Lake : 8.63E+005 hours (3.596E+004 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.0488 24.1 1000 Water 9.3 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.47 1.3e+004 0 Persistence Time: 2.69e+003 hr
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