Try beta.chemspider
(3-Isobutoxyphenyl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone
O=C(N2CCN(c1ncccn1)CC2)c3cccc(OCC(C)C)c3
InChI=1S/C19H24N4O2/c1-15(2)14-25-17-6-3-5-16(13-17)18(24)22-9-11-23(12-10-22)19-20-7-4-8-21-19/h3-8,13,15H,9-12,14H2,1-2H3
UROFCARAYSCUIM-UHFFFAOYSA-N
CSID:6919807, http://www.chemspider.com/Chemical-Structure.6919807.html (accessed 05:00, Apr 25, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.77 (Adapted Stein & Brown method) Melting Pt (deg C): 197.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 33 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.665E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7223 Biowin2 (Non-Linear Model) : 0.7092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 3.3511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0724 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0757 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 12.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 1.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.2721 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 981.2 Log Koc: 2.992 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 = 1.402 (BCF = 25.23) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.597E+008 hours (2.332E+007 days) Half-Life from Model Lake : 6.106E+009 hours (2.544E+008 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 7.83e-005 2.98 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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