Try beta.chemspider
Isopropyl 4-(3-mesityl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
Cc1cc(c(c(c1)C)c2c(cn(n2)c3ccccc3)C4C(=C(NC(=O)N4)C)C(=O)OC(C)C)C
InChI=1S/C27H30N4O3/c1-15(2)34-26(32)23-19(6)28-27(33)29-24(23)21-14-31(20-10-8-7-9-11-20)30-25(21)22-17(4)12-16(3)13-18(22)5/h7-15,24H,1-6H3,(H2,28,29,33)
HNTHCTDAFLDKDB-UHFFFAOYSA-N
CSID:4287735, http://www.chemspider.com/Chemical-Structure.4287735.html (accessed 01:45, May 22, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.29 (Adapted Stein & Brown method) Melting Pt (deg C): 277.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.02843 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.547E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -17.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9955 Biowin2 (Non-Linear Model) : 0.9838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1235 (months ) Biowin4 (Primary Survey Model) : 3.2144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1774 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0241 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): 9.73E-010 Pa (7.3E-012 mm Hg) Log Koa (Koawin est ): 22.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+003 Octanol/air (Koa) model: 1.26E+010 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 = 126.2231 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.017 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 : 2.881E+005 Log Koc: 5.459 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 = 3.506 (BCF = 3209) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.085E+015 hours (3.785E+014 days) Half-Life from Model Lake : 9.911E+016 hours (4.13E+015 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 1.07e-007 1.01 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 4.22e+003 hr
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