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Ethyl (5-chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetate
CCOC(=O)CC1=Nc2c(ncnc2Cl)NN1
InChI=1S/C9H10ClN5O2/c1-2-17-6(16)3-5-13-7-8(10)11-4-12-9(7)15-14-5/h4H,2-3H2,1H3,(H,13,14)(H,11,12,15)
RTEFTMDSKJOYLV-UHFFFAOYSA-N
CSID:235467, http://www.chemspider.com/Chemical-Structure.235467.html (accessed 09:50, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.88 (Adapted Stein & Brown method) Melting Pt (deg C): 191.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-009 (Modified Grain method) Subcooled liquid VP: 3.72E-007 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): 2.481e+004 log Kow used: -0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.031E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -11.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6176 Biowin2 (Non-Linear Model) : 0.8088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5678 (weeks-months) Biowin4 (Primary Survey Model) : 3.5425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0359 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4826 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): 4.96E-005 Pa (3.72E-007 mm Hg) Log Koa (Koawin est ): 11.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0605 Octanol/air (Koa) model: 0.0376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.686 Mackay model : 0.829 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.0871 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.55 Log Koc: 1.810 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec Kb Half-Life at pH 8: 5.742 years Kb Half-Life at pH 7: 57.424 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.06 (estimated) Volatilization from Water: Henry LC: 1.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.735E+009 hours (2.806E+008 days) Half-Life from Model Lake : 7.347E+010 hours (3.061E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.83e-006 3.94 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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