- Double-bond stereo
(E)-1-(2-{[6-(2-Chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
CO/N=C(\c1ccccc1Oc2c(c(ncn2)Oc3ccccc3Cl)F)/C4=NOCCO4
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
UFEODZBUAFNAEU-NLRVBDNBSA-N
CSID:9223963, http://www.chemspider.com/Chemical-Structure.9223963.html (accessed 06:09, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.06 (Adapted Stein & Brown method) Melting Pt (deg C): 234.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-012 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 25.44 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -10.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1995 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4554 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1251 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3886 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 12.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 2.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0240 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.75E+005 Log Koc: 5.439 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 = 0.843 (BCF = 6.972) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 2.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.463E+009 hours (1.86E+008 days) Half-Life from Model Lake : 4.869E+010 hours (2.029E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00101 19.7 1000 Water 23.4 4.32e+003 1000 Soil 76.5 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 3e+003 hr
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