Propyl N-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-beta-alaninate
CCCOC(=O)CCNc1c(=O)[nH]c(=O)[nH]n1
InChI=1S/C9H14N4O4/c1-2-5-17-6(14)3-4-10-7-8(15)11-9(16)13-12-7/h2-5H2,1H3,(H,10,12)(H2,11,13,15,16)
VCZQWSADHCHDGO-UHFFFAOYSA-N
CSID:1270009, http://www.chemspider.com/Chemical-Structure.1270009.html (accessed 00:38, Mar 31, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.17 (Adapted Stein & Brown method) Melting Pt (deg C): 223.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-011 (Modified Grain method) Subcooled liquid VP: 6.68E-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): 4144 log Kow used: -0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (KowWin est) Log Kaw used: -13.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8041 (weeks ) Biowin4 (Primary Survey Model) : 3.7272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5333 Biowin6 (MITI Non-Linear Model): 0.4295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0323 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.91E-007 Pa (6.68E-009 mm Hg) Log Koa (Koawin est ): 12.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.37 Octanol/air (Koa) model: 0.625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1944 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.26 Log Koc: 1.656 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.940E-002 L/mol-sec Kb Half-Life at pH 8: 162.399 days Kb Half-Life at pH 7: 4.446 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.60 (estimated) Volatilization from Water: Henry LC: 2.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.781E+011 hours (1.575E+010 days) Half-Life from Model Lake : 4.125E+012 hours (1.719E+011 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 1.12e-005 3.24 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight