Try beta.chemspider
[4-(3-Chlorophenyl)-1-piperazinyl][2-(3,4-dimethoxyphenyl)-4-quinolinyl]methanone
COc1ccc(cc1OC)c2cc(c3ccccc3n2)C(=O)N4CCN(CC4)c5cccc(c5)Cl
InChI=1S/C28H26ClN3O3/c1-34-26-11-10-19(16-27(26)35-2)25-18-23(22-8-3-4-9-24(22)30-25)28(33)32-14-12-31(13-15-32)21-7-5-6-20(29)17-21/h3-11,16-18H,12-15H2,1-2H3
HVLGBZSKHPGJPS-UHFFFAOYSA-N
CSID:865241, http://www.chemspider.com/Chemical-Structure.865241.html (accessed 18:58, May 16, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.99 (Adapted Stein & Brown method) Melting Pt (deg C): 280.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-015 (Modified Grain method) Subcooled liquid VP: 4.57E-012 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): 0.09166 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.756E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -17.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6015 Biowin2 (Non-Linear Model) : 0.2746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4889 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1229 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6372 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): 6.09E-010 Pa (4.57E-012 mm Hg) Log Koa (Koawin est ): 21.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+003 Octanol/air (Koa) model: 1.45E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.8683 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.674E+005 Log Koc: 5.938 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 = 2.879 (BCF = 757.2) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 1.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.991E+015 hours (2.913E+014 days) Half-Life from Model Lake : 7.627E+016 hours (3.178E+015 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 1.12e-007 1.34 1000 Water 3.41 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 7.42 3.89e+004 0 Persistence Time: 8.78e+003 hr
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