Try beta.chemspider
(2-Methyl-1,4-piperazinediyl)bis[(3,4-dimethylphenyl)methanone]
Cc1ccc(cc1C)C(=O)N2CCN(C(C2)C)C(=O)c3ccc(c(c3)C)C
InChI=1S/C23H28N2O2/c1-15-6-8-20(12-17(15)3)22(26)24-10-11-25(19(5)14-24)23(27)21-9-7-16(2)18(4)13-21/h6-9,12-13,19H,10-11,14H2,1-5H3
FQBOYPKPJMYBGZ-UHFFFAOYSA-N
CSID:2494200, http://www.chemspider.com/Chemical-Structure.2494200.html (accessed 22:55, May 21, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.76 (Adapted Stein & Brown method) Melting Pt (deg C): 218.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 4.182 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.284E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -9.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2130 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9859 (months ) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1682 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7595 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 13.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 8.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0017 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.301E+004 Log Koc: 4.519 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 = 2.080 (BCF = 120.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.95E+008 hours (1.646E+007 days) Half-Life from Model Lake : 4.309E+009 hours (1.795E+008 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00132 3.89 1000 Water 9.08 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.03 1.3e+004 0 Persistence Time: 2.83e+003 hr
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