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[4-(5-Chloro-2-methylphenyl)-1-piperazinyl](4-methylphenyl)methanone
Cc1ccc(cc1)C(=O)N2CCN(CC2)c3cc(ccc3C)Cl
InChI=1S/C19H21ClN2O/c1-14-3-6-16(7-4-14)19(23)22-11-9-21(10-12-22)18-13-17(20)8-5-15(18)2/h3-8,13H,9-12H2,1-2H3
DIKDARHWZIEAKX-UHFFFAOYSA-N
CSID:2688758, http://www.chemspider.com/Chemical-Structure.2688758.html (accessed 15:49, Jun 14, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.31 (Adapted Stein & Brown method) Melting Pt (deg C): 187.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 5.73E-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): 2.216 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.206E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -9.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5228 Biowin2 (Non-Linear Model) : 0.1137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8072 (months ) Biowin4 (Primary Survey Model) : 2.9883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0012 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1005 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): 7.64E-005 Pa (5.73E-007 mm Hg) Log Koa (Koawin est ): 13.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 13.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.586 Mackay model : 0.759 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.0811 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.049E+004 Log Koc: 4.021 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 = 2.522 (BCF = 332.6) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 6.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.618E+008 hours (6.744E+006 days) Half-Life from Model Lake : 1.766E+009 hours (7.357E+007 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 8.85e-005 1.45 1000 Water 8.26 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.83 1.3e+004 0 Persistence Time: 2.97e+003 hr
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