Try beta.chemspider
4-[5-(4-Morpholinyl)-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]butyl acetate
O=C(OCCCCN1\C=C(/C(=O)NC1=O)N2CCOCC2)C
InChI=1S/C14H21N3O5/c1-11(18)22-7-3-2-4-17-10-12(13(19)15-14(17)20)16-5-8-21-9-6-16/h10H,2-9H2,1H3,(H,15,19,20)
LFYSWSDEHXJWET-UHFFFAOYSA-N
CSID:5651738, http://www.chemspider.com/Chemical-Structure.5651738.html (accessed 03:57, Apr 29, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.16 (Adapted Stein & Brown method) Melting Pt (deg C): 233.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 533 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.069E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -14.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2209 Biowin2 (Non-Linear Model) : 0.0481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3879 (weeks-months) Biowin4 (Primary Survey Model) : 3.3298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.0953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8534 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): 2.75E-007 Pa (2.06E-009 mm Hg) Log Koa (Koawin est ): 14.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 38.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.1849 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.63 Log Koc: 1.246 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec Kb Half-Life at pH 8: 175.623 days Kb Half-Life at pH 7: 4.808 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 1.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.887E+012 hours (2.87E+011 days) Half-Life from Model Lake : 7.513E+013 hours (3.131E+012 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 1.39e-006 1.56 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 981 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight