Try beta.chemspider
Methyl 2-benzyl-5-hydroxy-6-oxo-1,6-dihydro-4-pyrimidinecarboxylate
COC(=O)c1c(c(nc(n1)Cc2ccccc2)O)O
InChI=1S/C13H12N2O4/c1-19-13(18)10-11(16)12(17)15-9(14-10)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3,(H,14,15,17)
MGZAUOBOIKCIEW-UHFFFAOYSA-N
CSID:19947335, http://www.chemspider.com/Chemical-Structure.19947335.html (accessed 15:02, May 19, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.18 (Adapted Stein & Brown method) Melting Pt (deg C): 171.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-009 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 48.99 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.236E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -12.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2122 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8242 (weeks ) Biowin4 (Primary Survey Model) : 3.7170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3959 Biowin6 (MITI Non-Linear Model): 0.2556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7091 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): 2.65E-005 Pa (1.99E-007 mm Hg) Log Koa (Koawin est ): 15.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.113 Octanol/air (Koa) model: 317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7641 E-12 cm3/molecule-sec Half-Life = 1.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.532 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1568 Log Koc: 3.195 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.668 (BCF = 46.59) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 2.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.143E+010 hours (1.726E+009 days) Half-Life from Model Lake : 4.519E+011 hours (1.883E+010 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 2.51e-006 33.1 1000 Water 16.7 360 1000 Soil 83 720 1000 Sediment 0.325 3.24e+003 0 Persistence Time: 776 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight