Try beta.chemspider
6-Chloro-N,N'-bis(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
Cc1ccc(c(c1)C)Nc2nc(nc(n2)Cl)Nc3ccc(cc3C)C
InChI=1S/C19H20ClN5/c1-11-5-7-15(13(3)9-11)21-18-23-17(20)24-19(25-18)22-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3,(H2,21,22,23,24,25)
RWBGEFYTMUJWHM-UHFFFAOYSA-N
CSID:1467404, http://www.chemspider.com/Chemical-Structure.1467404.html (accessed 16:15, May 23, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.59 (Adapted Stein & Brown method) Melting Pt (deg C): 203.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-009 (Modified Grain method) Subcooled liquid VP: 8.97E-008 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): 0.01847 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -8.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1574 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3954 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6235 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3178 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2597 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): 1.2E-005 Pa (8.97E-008 mm Hg) Log Koa (Koawin est ): 14.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.251 Octanol/air (Koa) model: 92.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.647E+005 Log Koc: 5.423 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 = 3.941 (BCF = 8730) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 1.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.153E+006 hours (2.564E+005 days) Half-Life from Model Lake : 6.712E+007 hours (2.797E+006 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.00172 1.28 1000 Water 0.909 4.32e+003 1000 Soil 52.1 8.64e+003 1000 Sediment 47 3.89e+004 0 Persistence Time: 1.26e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight