Try beta.chemspider
Isopropyl 4-(2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccco2)C(=O)OC(C)C
InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)
AMVBLUKTOOTWMN-UHFFFAOYSA-N
CSID:2029729, http://www.chemspider.com/Chemical-Structure.2029729.html (accessed 04:32, Apr 27, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.78 (Adapted Stein & Brown method) Melting Pt (deg C): 158.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-007 (Modified Grain method) Subcooled liquid VP: 9.41E-006 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): 851.6 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9672.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -10.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7959 Biowin2 (Non-Linear Model) : 0.9656 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7553 (weeks ) Biowin4 (Primary Survey Model) : 3.6954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2351 Biowin6 (MITI Non-Linear Model): 0.1114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3502 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): 0.00125 Pa (9.41E-006 mm Hg) Log Koa (Koawin est ): 12.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00239 Octanol/air (Koa) model: 0.447 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0795 Mackay model : 0.161 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7134 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 412.1 Log Koc: 2.615 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.530 (BCF = 3.386) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 5.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+009 hours (7.413E+007 days) Half-Life from Model Lake : 1.941E+010 hours (8.087E+008 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.22e-005 0.987 1000 Water 27.8 360 1000 Soil 72.1 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 663 hr
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