Try beta.chemspider
Methyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCCCOc1ccc(cc1C)c2c(cn(n2)c3ccccc3)C4C(=C(NC(=O)N4)C)C(=O)OC
InChI=1S/C27H30N4O4/c1-5-6-14-35-22-13-12-19(15-17(22)2)24-21(16-31(30-24)20-10-8-7-9-11-20)25-23(26(32)34-4)18(3)28-27(33)29-25/h7-13,15-16,25H,5-6,14H2,1-4H3,(H2,28,29,33)
KJUWGCPMPQZLAI-UHFFFAOYSA-N
CSID:3005660, http://www.chemspider.com/Chemical-Structure.3005660.html (accessed 23:36, Jun 15, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.35 (Adapted Stein & Brown method) Melting Pt (deg C): 286.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-015 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.05442 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.350E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -18.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1189 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4780 (weeks-months) Biowin4 (Primary Survey Model) : 3.6746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0944 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2719 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): 3.05E-010 Pa (2.29E-012 mm Hg) Log Koa (Koawin est ): 23.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+003 Octanol/air (Koa) model: 6.92E+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 = 129.1237 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 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 : 3.416E+005 Log Koc: 5.534 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.161 (BCF = 1447) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 8.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.436E+017 hours (5.985E+015 days) Half-Life from Model Lake : 1.567E+018 hours (6.529E+016 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 4.34e-008 1.3 1000 Water 8.09 900 1000 Soil 73 1.8e+003 1000 Sediment 18.9 8.1e+003 0 Persistence Time: 2.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight