Try beta.chemspider
Methyl N-cyano-N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate
CN(C)c1nc(nc(n1)OC)N(CC(=O)OC)C#N
InChI=1S/C10H14N6O3/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3
HQNSDNQQUVTAHW-UHFFFAOYSA-N
CSID:568670, http://www.chemspider.com/Chemical-Structure.568670.html (accessed 06:22, Apr 27, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.37 (Adapted Stein & Brown method) Melting Pt (deg C): 161.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 248.4 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5721.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.461E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -5.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7311 Biowin2 (Non-Linear Model) : 0.0837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1922 (months ) Biowin4 (Primary Survey Model) : 3.4241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5420 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2595 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 7.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 7.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.000638 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3807 E-12 cm3/molecule-sec Half-Life = 1.676 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.682 (BCF = 4.81) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7832 hours (326.4 days) Half-Life from Model Lake : 8.558E+004 hours (3566 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.458 40.2 1000 Water 22 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 1.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight