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{[4-Chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acetonitrile
C1COCCN1c2nc(nc(n2)Cl)OCC#N
InChI=1S/C9H10ClN5O2/c10-7-12-8(15-2-5-16-6-3-15)14-9(13-7)17-4-1-11/h2-6H2
HSWGVCPCFORPGI-UHFFFAOYSA-N
CSID:2331050, http://www.chemspider.com/Chemical-Structure.2331050.html (accessed 04:32, Apr 26, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.56 (Adapted Stein & Brown method) Melting Pt (deg C): 159.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-007 (Modified Grain method) Subcooled liquid VP: 1.76E-005 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): 1402 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4455e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.759E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -4.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3392 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7778 (months ) Biowin4 (Primary Survey Model) : 2.9702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3864 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2526 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): 0.00235 Pa (1.76E-005 mm Hg) Log Koa (Koawin est ): 5.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00128 Octanol/air (Koa) model: 1.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0441 Mackay model : 0.0928 Octanol/air (Koa) model: 1.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9636 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = -0.181 (BCF = 0.6593) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 5.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1830 hours (76.25 days) Half-Life from Model Lake : 2.01E+004 hours (837.4 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.23 3.38 1000 Water 50.4 1.44e+003 1000 Soil 49.3 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 735 hr
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