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N-sec-Butyl-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CCC(C)Nc1nc(nc(n1)OC)NCC
InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
ZJMZZNVGNSWOOM-UHFFFAOYSA-N
CSID:30881, http://www.chemspider.com/Chemical-Structure.30881.html (accessed 22:30, May 9, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.89 (Adapted Stein & Brown method) Melting Pt (deg C): 125.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-005 (Modified Grain method) MP (exp database): 87 deg C VP (exp database): 7.30E-06 mm Hg at 20 deg C Subcooled liquid VP: 3E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.1 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 620 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.57 mg/L Wat Sol (Exper. database match) = 620.00 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: 3.49E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.059E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -6.846 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3142 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1274 (months ) Biowin4 (Primary Survey Model) : 3.3255 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0884 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0519 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): 0.004 Pa (3E-005 mm Hg) Log Koa (Koawin est ): 10.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00075 Octanol/air (Koa) model: 0.00752 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0264 Mackay model : 0.0566 Octanol/air (Koa) model: 0.376 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7064 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195.6 Log Koc: 2.291 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 = 1.783 (BCF = 60.7) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.49E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.518E+005 hours (1.049E+004 days) Half-Life from Model Lake : 2.747E+006 hours (1.145E+005 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0153 7.62 1000 Water 9.36 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.7e+003 hr
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