Try beta.chemspider
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-4(1H)-pyrimidinone
CCCc1c([nH]c(nc1=O)N2CCN(CC2)c3ccccc3OC)C
InChI=1S/C19H26N4O2/c1-4-7-15-14(2)20-19(21-18(15)24)23-12-10-22(11-13-23)16-8-5-6-9-17(16)25-3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,20,21,24)
VKSYZBKLOBUZFX-UHFFFAOYSA-N
CSID:4973853, http://www.chemspider.com/Chemical-Structure.4973853.html (accessed 15:25, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.83 (Adapted Stein & Brown method) Melting Pt (deg C): 242.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-012 (Modified Grain method) Subcooled liquid VP: 6.41E-010 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): 466.7 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7973.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.742E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -14.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5112 Biowin2 (Non-Linear Model) : 0.1384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.1428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0156 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1093 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): 8.55E-008 Pa (6.41E-010 mm Hg) Log Koa (Koawin est ): 16.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.1 Octanol/air (Koa) model: 2.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.0376 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.693 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.11E+004 Log Koc: 4.786 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 = 0.354 (BCF = 2.257) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 5.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.116E+013 hours (8.817E+011 days) Half-Life from Model Lake : 2.308E+014 hours (9.619E+012 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.1e-006 0.652 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight