Isobutyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCCOc1ccc(cc1OC)C2C(=C(NC(=O)N2)C)C(=O)OCC(C)C
InChI=1S/C20H28N2O5/c1-6-9-26-15-8-7-14(10-16(15)25-5)18-17(13(4)21-20(24)22-18)19(23)27-11-12(2)3/h7-8,10,12,18H,6,9,11H2,1-5H3,(H2,21,22,24)
VCRVMHRDXWQEMW-UHFFFAOYSA-N
CSID:2130384, http://www.chemspider.com/Chemical-Structure.2130384.html (accessed 08:46, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.05 (Adapted Stein & Brown method) Melting Pt (deg C): 212.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 5.943 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.309E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -12.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3912 (weeks-months) Biowin4 (Primary Survey Model) : 3.6878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.2072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6250 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 16.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 3.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.1532 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.378 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2467 Log Koc: 3.392 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec Kb Half-Life at pH 8: 20.615 years Kb Half-Life at pH 7: 206.154 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.876 (BCF = 75.18) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.588E+011 hours (1.078E+010 days) Half-Life from Model Lake : 2.823E+012 hours (1.176E+011 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.52e-006 1.16 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.604 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight