Try beta.chemspider
(4-Methoxyphenyl)(4-methyl-1-piperazinyl)methanone
CN1CCN(CC1)C(=O)c2ccc(cc2)OC
InChI=1S/C13H18N2O2/c1-14-7-9-15(10-8-14)13(16)11-3-5-12(17-2)6-4-11/h3-6H,7-10H2,1-2H3
DWPVVZZGGGCRRM-UHFFFAOYSA-N
CSID:704980, http://www.chemspider.com/Chemical-Structure.704980.html (accessed 18:03, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.52 (Adapted Stein & Brown method) Melting Pt (deg C): 127.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-006 (Modified Grain method) Subcooled liquid VP: 9.24E-005 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): 1.329e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -11.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7728 Biowin2 (Non-Linear Model) : 0.9167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3143 (weeks-months) Biowin4 (Primary Survey Model) : 3.5042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3647 Biowin6 (MITI Non-Linear Model): 0.1972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6495 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): 0.0123 Pa (9.24E-005 mm Hg) Log Koa (Koawin est ): 11.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000244 Octanol/air (Koa) model: 0.0805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00872 Mackay model : 0.0191 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.4857 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 331.8 Log Koc: 2.521 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 = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 1.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.897E+009 hours (2.041E+008 days) Half-Life from Model Lake : 5.342E+010 hours (2.226E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.54e-006 1.92 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 994 hr
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