Try beta.chemspider
3,3-Dimethyl-2-butanyl 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)OC(C)C(C)(C)C
InChI=1S/C22H32N2O5/c1-8-11-28-16-10-9-15(12-17(16)27-7)19-18(13(2)23-21(26)24-19)20(25)29-14(3)22(4,5)6/h9-10,12,14,19H,8,11H2,1-7H3,(H2,23,24,26)
ZLDWNGYOTNCRGW-UHFFFAOYSA-N
CSID:2131025, http://www.chemspider.com/Chemical-Structure.2131025.html (accessed 07:23, Apr 26, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.66 (Adapted Stein & Brown method) Melting Pt (deg C): 218.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.7195 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.951E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -12.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8090 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1171 (months ) Biowin4 (Primary Survey Model) : 3.4939 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3765 Biowin6 (MITI Non-Linear Model): 0.1049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1057 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 16.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 1.29E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0813 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.379 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5893 Log Koc: 3.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-005 L/mol-sec Kb Half-Life at pH 8: 484.052 years Kb Half-Life at pH 7: 4840.518 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.547 (BCF = 352.3) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 7.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+011 hours (6.347E+009 days) Half-Life from Model Lake : 1.662E+012 hours (6.924E+010 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 3.28e-006 1.16 1000 Water 8.19 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.18 1.3e+004 0 Persistence Time: 2.98e+003 hr
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