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7-Ethoxy-5,8-difluoro-1,4-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]pyrazine
Fc2c(nc(F)c1c2N(CCN1C)C)OCC
InChI=1S/C11H15F2N3O/c1-4-17-11-7(12)8-9(10(13)14-11)16(3)6-5-15(8)2/h4-6H2,1-3H3
NZFBINUKFYNAEF-UHFFFAOYSA-N
CSID:9876221, http://www.chemspider.com/Chemical-Structure.9876221.html (accessed 18:02, Jun 18, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.58 (Adapted Stein & Brown method) Melting Pt (deg C): 104.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000337 (Modified Grain method) Subcooled liquid VP: 0.002 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): 7350 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.955e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.468E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -7.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1261 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1433 (months ) Biowin4 (Primary Survey Model) : 2.9110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0549 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0236 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): 0.267 Pa (0.002 mm Hg) Log Koa (Koawin est ): 7.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 2.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000406 Mackay model : 0.000899 Octanol/air (Koa) model: 0.00169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9471 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 46.656002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 35.370 Min Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.2 Log Koc: 2.504 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 = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 1.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.364E+005 hours (3.068E+004 days) Half-Life from Model Lake : 8.034E+006 hours (3.347E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00992 0.533 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0984 1.3e+004 0 Persistence Time: 1.03e+003 hr
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