Try beta.chemspider
N-(3,4-Dichlorophenyl)-N'-(3-methoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine
COc1cccc(c1)Nc2nc(nc(n2)N3CCOCC3)Nc4ccc(c(c4)Cl)Cl
InChI=1S/C20H20Cl2N6O2/c1-29-15-4-2-3-13(11-15)23-18-25-19(24-14-5-6-16(21)17(22)12-14)27-20(26-18)28-7-9-30-10-8-28/h2-6,11-12H,7-10H2,1H3,(H2,23,24,25,26,27)
DWCDXOMDZHBMEG-UHFFFAOYSA-N
CSID:18442754, http://www.chemspider.com/Chemical-Structure.18442754.html (accessed 21:57, Jun 15, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.78 (Adapted Stein & Brown method) Melting Pt (deg C): 240.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-012 (Modified Grain method) Subcooled liquid VP: 8.65E-010 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): 0.009079 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -13.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7089 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9601 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3768 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5562 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9841 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): 1.15E-007 Pa (8.65E-010 mm Hg) Log Koa (Koawin est ): 19.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26 Octanol/air (Koa) model: 1.41E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.6486 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.938 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.04E+004 Log Koc: 4.702 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 = 3.697 (BCF = 4982) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 5.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.15E+012 hours (8.958E+010 days) Half-Life from Model Lake : 2.345E+013 hours (9.772E+011 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 9.65e-007 0.931 1000 Water 1.06 4.32e+003 1000 Soil 58.9 8.64e+003 1000 Sediment 40 3.89e+004 0 Persistence Time: 1.34e+004 hr
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