Try beta.chemspider
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-pentyl-4(1H)-pyrimidinone
CCCCCc1c([nH]c(nc1=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4)C
InChI=1S/C22H30N4O3/c1-3-4-5-6-18-16(2)23-22(24-21(18)27)26-11-9-25(10-12-26)14-17-7-8-19-20(13-17)29-15-28-19/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,23,24,27)
GZVWBAFESSTNTQ-UHFFFAOYSA-N
CSID:1532635, http://www.chemspider.com/Chemical-Structure.1532635.html (accessed 04:08, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.40 (Adapted Stein & Brown method) Melting Pt (deg C): 269.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-014 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 73.53 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -17.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7248 Biowin2 (Non-Linear Model) : 0.8126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2458 (months ) Biowin4 (Primary Survey Model) : 3.4081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0983 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1493 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): 2.71E-009 Pa (2.03E-011 mm Hg) Log Koa (Koawin est ): 19.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 8E+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 = 323.3582 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.816 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 : 7.237E+005 Log Koc: 5.860 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 = 0.769 (BCF = 5.87) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 6.1E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.916E+016 hours (7.983E+014 days) Half-Life from Model Lake : 2.09E+017 hours (8.709E+015 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 3.78e-008 0.654 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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