Try beta.chemspider
- Double-bond stereo
Methyl (2Z)-{3-[3-(4-morpholinyl)propyl]-6-oxo-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-7(6H)-ylidene}acetate
COC(=O)/C=c\1/c(=O)n2c(=NCN(C2)CCCN3CCOCC3)s1
InChI=1S/C15H22N4O4S/c1-22-13(20)9-12-14(21)19-11-18(10-16-15(19)24-12)4-2-3-17-5-7-23-8-6-17/h9H,2-8,10-11H2,1H3/b12-9-
RMRXEZGLFYCLMO-XFXZXTDPSA-N
CSID:1498077, http://www.chemspider.com/Chemical-Structure.1498077.html (accessed 15:14, Jul 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.48 (Adapted Stein & Brown method) Melting Pt (deg C): 208.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-010 (Modified Grain method) Subcooled liquid VP: 4.51E-008 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): 589.9 log Kow used: -0.37 (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: Acrylates Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.016E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -15.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2053 Biowin2 (Non-Linear Model) : 0.0419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9837 (months ) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2331 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7621 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): 6.01E-006 Pa (4.51E-008 mm Hg) Log Koa (Koawin est ): 15.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.499 Octanol/air (Koa) model: 782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.4626 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.332 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 281.9 Log Koc: 2.450 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.37 (estimated) Volatilization from Water: Henry LC: 3.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.361E+014 hours (1.4E+013 days) Half-Life from Model Lake : 3.666E+015 hours (1.528E+014 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 1.07e-009 0.873 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight