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Ethyl 2-(dimethylamino)-6-phenyl-4-(trifluoromethyl)-4H-1,3,5-oxadiazine-4-carboxylate
CCOC(=O)C1(N=C(OC(=N1)N(C)C)c2ccccc2)C(F)(F)F
InChI=1S/C15H16F3N3O3/c1-4-23-12(22)14(15(16,17)18)19-11(10-8-6-5-7-9-10)24-13(20-14)21(2)3/h5-9H,4H2,1-3H3
CCYZPURILBJVSF-UHFFFAOYSA-N
CSID:3067838, http://www.chemspider.com/Chemical-Structure.3067838.html (accessed 03:58, May 6, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.10 (Adapted Stein & Brown method) Melting Pt (deg C): 147.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-006 (Modified Grain method) Subcooled liquid VP: 3.71E-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): 2.797 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.456E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1820 Biowin2 (Non-Linear Model) : 0.0329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 3.1584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2460 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2020 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): 0.00495 Pa (3.71E-005 mm Hg) Log Koa (Koawin est ): 10.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000606 Octanol/air (Koa) model: 0.00526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0214 Mackay model : 0.0463 Octanol/air (Koa) model: 0.296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4870 E-12 cm3/molecule-sec Half-Life = 1.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.123 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4343 Log Koc: 3.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.353 (BCF = 225.3) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+005 hours (4346 days) Half-Life from Model Lake : 1.138E+006 hours (4.742E+004 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0453 30.2 1000 Water 8.91 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.42 1.3e+004 0 Persistence Time: 2.76e+003 hr
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