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N-Ethyl-N'-isopropyl-6-{[6-(2-phenoxyethoxy)-3-pyridazinyl]oxy}-1,3,5-triazine-2,4-diamine
CCNc1nc(nc(n1)Oc2ccc(nn2)OCCOc3ccccc3)NC(C)C
InChI=1S/C20H25N7O3/c1-4-21-18-23-19(22-14(2)3)25-20(24-18)30-17-11-10-16(26-27-17)29-13-12-28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H2,21,22,23,24,25)
OPLRPWWZHTYWOT-UHFFFAOYSA-N
CSID:2186772, http://www.chemspider.com/Chemical-Structure.2186772.html (accessed 01:51, Jul 21, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.09 (Adapted Stein & Brown method) Melting Pt (deg C): 247.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 0.4159 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -12.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6175 Biowin2 (Non-Linear Model) : 0.0213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6218 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0402 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): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 16.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 9.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6889 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.954 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.331E+004 Log Koc: 4.368 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 = 2.402 (BCF = 252.6) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.562E+010 hours (2.734E+009 days) Half-Life from Model Lake : 7.158E+011 hours (2.983E+010 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.000122 3.91 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.79 3.89e+004 0 Persistence Time: 8.49e+003 hr
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