Try beta.chemspider
5-(4-Chlorobenzyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinone
Cc1c(c(=O)[nH]c(n1)N2CCN(CC2)c3ccc(cc3)OC)Cc4ccc(cc4)Cl
InChI=1S/C23H25ClN4O2/c1-16-21(15-17-3-5-18(24)6-4-17)22(29)26-23(25-16)28-13-11-27(12-14-28)19-7-9-20(30-2)10-8-19/h3-10H,11-15H2,1-2H3,(H,25,26,29)
KXAXCXABUCZMOL-UHFFFAOYSA-N
CSID:12265823, http://www.chemspider.com/Chemical-Structure.12265823.html (accessed 14:17, Jun 16, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.53 (Adapted Stein & Brown method) Melting Pt (deg C): 289.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-015 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 0.05294 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.806E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -16.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5543 Biowin2 (Non-Linear Model) : 0.1484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6115 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2191 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5553 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): 1.96E-010 Pa (1.47E-012 mm Hg) Log Koa (Koawin est ): 21.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+004 Octanol/air (Koa) model: 8.47E+008 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 = 267.6778 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.770 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 : 2.357E+005 Log Koc: 5.372 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 = 3.454 (BCF = 2843) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.936E+014 hours (2.89E+013 days) Half-Life from Model Lake : 7.567E+015 hours (3.153E+014 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 2.83e-006 0.762 1000 Water 2.18 4.32e+003 1000 Soil 73.6 8.64e+003 1000 Sediment 24.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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