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5-Butyl-2-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinone
CCCCc1c(nc([nH]c1=O)N2CCN(CC2)c3ccc(cc3)OC)C
InChI=1S/C20H28N4O2/c1-4-5-6-18-15(2)21-20(22-19(18)25)24-13-11-23(12-14-24)16-7-9-17(26-3)10-8-16/h7-10H,4-6,11-14H2,1-3H3,(H,21,22,25)
MOCACEVNFVJVDR-UHFFFAOYSA-N
CSID:12023623, http://www.chemspider.com/Chemical-Structure.12023623.html (accessed 20:16, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.49 (Adapted Stein & Brown method) Melting Pt (deg C): 257.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 9.1E-011 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): 0.7881 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1069.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -14.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8231 Biowin2 (Non-Linear Model) : 0.9246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3426 (weeks-months) Biowin4 (Primary Survey Model) : 3.5971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1499 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9689 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): 1.21E-008 Pa (9.1E-011 mm Hg) Log Koa (Koawin est ): 19.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 247 Octanol/air (Koa) model: 2.93E+006 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 = 268.9507 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.634 Min 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 : 2.27E+004 Log Koc: 4.356 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 = 2.777 (BCF = 598.4) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 6.79E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.628E+013 hours (6.783E+011 days) Half-Life from Model Lake : 1.776E+014 hours (7.4E+012 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 7.97e-006 0.76 1000 Water 9.95 900 1000 Soil 82.2 1.8e+003 1000 Sediment 7.81 8.1e+003 0 Persistence Time: 2e+003 hr
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