Try beta.chemspider
(3,4-Dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3ccc(c(c3)C)C
InChI=1S/C21H26N2O/c1-15-8-9-19(14-17(15)3)21(24)23-12-10-22(11-13-23)20-7-5-6-16(2)18(20)4/h5-9,14H,10-13H2,1-4H3
COMGBSZTFKCLIY-UHFFFAOYSA-N
CSID:773136, http://www.chemspider.com/Chemical-Structure.773136.html (accessed 16:25, Apr 24, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.82 (Adapted Stein & Brown method) Melting Pt (deg C): 190.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-009 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 0.9982 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.507E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8176 Biowin2 (Non-Linear Model) : 0.7697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8782 (months ) Biowin4 (Primary Survey Model) : 3.0258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0887 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3464 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): 5.91E-005 Pa (4.43E-007 mm Hg) Log Koa (Koawin est ): 13.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0508 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.647 Mackay model : 0.802 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.3324 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.77E+004 Log Koc: 4.248 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 = 2.868 (BCF = 738.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.735E+007 hours (4.056E+006 days) Half-Life from Model Lake : 1.062E+009 hours (4.425E+007 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.000164 1.04 1000 Water 7.39 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 9.85 1.3e+004 0 Persistence Time: 3.16e+003 hr
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