N2-Ethyl-5-(2,3,5-trichlorophenyl)-2,4-pyrimidinediamine
Clc2cc(c1cnc(nc1N)NCC)c(Cl)c(Cl)c2 CopyCopied
InChI=1S/C12H11Cl3N4/c1-2-17-12-18-5-8(11(16)19-12)7-3-6(13)4-9(14)10(7)15/h3-5H,2H2,1H3,(H3,16,17,18,19) CopyCopied
MOTVUYZBYRMZNH-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.16 (Adapted Stein & Brown method) Melting Pt (deg C): 184.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-008 (Modified Grain method) Subcooled liquid VP: 9.12E-007 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): 6.715 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4184 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6076 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6767 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4551 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2662 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): 0.000122 Pa (9.12E-007 mm Hg) Log Koa (Koawin est ): 12.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0247 Octanol/air (Koa) model: 0.255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.471 Mackay model : 0.664 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6760 E-12 cm3/molecule-sec Half-Life = 1.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3593 Log Koc: 3.556 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 = 2.148 (BCF = 140.6) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.843E+006 hours (3.684E+005 days) Half-Life from Model Lake : 9.646E+007 hours (4.019E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000451 26.5 1000 Water 4.43 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.842 3.89e+004 0 Persistence Time: 7.82e+003 hr
Click to predict properties on the Chemicalize site