6-Chloro-N-isopropyl-1,3,5-triazine-2,4-diamine
CC(C)Nc1nc(nc(n1)Cl)N
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CSID:21157, http://www.chemspider.com/Chemical-Structure.21157.html (accessed 16:01, Mar 28, 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) = 1.78 Log Kow (Exper. database match) = 1.51 Exper. Ref: Finizio,A et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.23 (Adapted Stein & Brown method) Melting Pt (deg C): 114.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-005 (Modified Grain method) MP (exp database): 133 deg C Subcooled liquid VP: 0.00113 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): 2593 log Kow used: 1.51 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3200 mg/L (22 deg C) Exper. Ref: MILLS,MS & THURMAN,EM (1994A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.45 mg/L Wat Sol (Exper. database match) = 3200.00 Exper. Ref: MILLS,MS & THURMAN,EM (1994A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.883E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (exp database) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0178 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0622 (months ) Biowin4 (Primary Survey Model) : 3.1374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0883 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5251 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 8.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 0.000127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 0.0101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4941 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.05 Log Koc: 1.935 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 = 0.143 (BCF = 1.389) log Kow used: 1.51 (expkow database) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.242E+005 hours (2.184E+004 days) Half-Life from Model Lake : 5.718E+006 hours (2.383E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0137 13.9 1000 Water 34.6 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.48e+003 hr
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