Try beta.chemspider
1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-phenyl-1-butanone
Cc1cccc(c1C)N2CCN(CC2)C(=O)CC(C)c3ccccc3
InChI=1S/C22H28N2O/c1-17-8-7-11-21(19(17)3)23-12-14-24(15-13-23)22(25)16-18(2)20-9-5-4-6-10-20/h4-11,18H,12-16H2,1-3H3
KCXMPMOZZBHQGA-UHFFFAOYSA-N
CSID:2189648, http://www.chemspider.com/Chemical-Structure.2189648.html (accessed 08:01, Apr 26, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.43 (Adapted Stein & Brown method) Melting Pt (deg C): 188.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-009 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.4489 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.588E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -9.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8843 Biowin2 (Non-Linear Model) : 0.9029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9440 (months ) Biowin4 (Primary Survey Model) : 3.0790 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0206 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7105 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): 4.53E-005 Pa (3.4E-007 mm Hg) Log Koa (Koawin est ): 14.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0662 Octanol/air (Koa) model: 82.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.705 Mackay model : 0.841 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.6553 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.915E+004 Log Koc: 4.950 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 = 3.106 (BCF = 1277) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 6.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.689E+008 hours (7.036E+006 days) Half-Life from Model Lake : 1.842E+009 hours (7.676E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.000108 1.01 1000 Water 6.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.42e+003 hr
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