Try beta.chemspider
Cyclopentyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(c(c2)OC)OCc3ccccc3)C(=O)OC4CCCC4
InChI=1S/C25H28N2O5/c1-16-22(24(28)32-19-10-6-7-11-19)23(27-25(29)26-16)18-12-13-20(21(14-18)30-2)31-15-17-8-4-3-5-9-17/h3-5,8-9,12-14,19,23H,6-7,10-11,15H2,1-2H3,(H2,26,27,29)
IMLPCQCJJWPCHJ-UHFFFAOYSA-N
CSID:2130754, http://www.chemspider.com/Chemical-Structure.2130754.html (accessed 20:17, May 10, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.69 (Adapted Stein & Brown method) Melting Pt (deg C): 251.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-013 (Modified Grain method) Subcooled liquid VP: 1.96E-010 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): 0.2871 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.338E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -14.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1058 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2805 (weeks-months) Biowin4 (Primary Survey Model) : 3.6060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0461 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2447 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): 2.61E-008 Pa (1.96E-010 mm Hg) Log Koa (Koawin est ): 18.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 1.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3156 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.347 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.558E+004 Log Koc: 4.817 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.726 (BCF = 532.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+013 hours (4.319E+011 days) Half-Life from Model Lake : 1.131E+014 hours (4.712E+012 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 6.28e-006 1.15 1000 Water 10.1 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.78 8.1e+003 0 Persistence Time: 1.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight