Try beta.chemspider
Pentyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCCCCOC(=O)C1=C(NC(=O)NC1c2cc(ccc2OC)OC)C
InChI=1S/C19H26N2O5/c1-5-6-7-10-26-18(22)16-12(2)20-19(23)21-17(16)14-11-13(24-3)8-9-15(14)25-4/h8-9,11,17H,5-7,10H2,1-4H3,(H2,20,21,23)
PDJIHXKPSXBKMA-UHFFFAOYSA-N
CSID:2346707, http://www.chemspider.com/Chemical-Structure.2346707.html (accessed 05:09, Jun 1, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.44 (Adapted Stein & Brown method) Melting Pt (deg C): 210.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 5.955 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.075E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -12.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1214 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7206 (weeks-months) Biowin4 (Primary Survey Model) : 3.9771 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5823 Biowin6 (MITI Non-Linear Model): 0.3948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5787 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): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 16.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 5.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.9601 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1596 Log Koc: 3.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.952 (BCF = 89.64) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 3.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.378E+011 hours (1.407E+010 days) Half-Life from Model Lake : 3.685E+012 hours (1.535E+011 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 8.67e-007 1.21 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight