Try beta.chemspider
N-(4-Ethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CCOc1ccc(cc1)NC(=O)C2=C(NC(=O)NC2c3cc(c(c(c3)OC)OC)OC)C
InChI=1S/C23H27N3O6/c1-6-32-16-9-7-15(8-10-16)25-22(27)19-13(2)24-23(28)26-20(19)14-11-17(29-3)21(31-5)18(12-14)30-4/h7-12,20H,6H2,1-5H3,(H,25,27)(H2,24,26,28)
ZBRLRCLKNQNAIQ-UHFFFAOYSA-N
CSID:2142675, http://www.chemspider.com/Chemical-Structure.2142675.html (accessed 10:59, Apr 24, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.55 (Adapted Stein & Brown method) Melting Pt (deg C): 282.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 25.67 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.095E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -20.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2752 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9369 (months ) Biowin4 (Primary Survey Model) : 3.7247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3973 Biowin6 (MITI Non-Linear Model): 0.0736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0689 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 22.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 4.66E+009 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 = 241.8522 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 5.909E+004 Log Koc: 4.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.939 (BCF = 8.684) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 1.74E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.07E+018 hours (2.946E+017 days) Half-Life from Model Lake : 7.713E+019 hours (3.214E+018 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 6.14e-010 0.826 1000 Water 20.5 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 2.02e+003 hr
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