Try beta.chemspider
[4-(4-Fluorophenyl)-1-piperazinyl][2-(4-methylphenyl)-4-quinolinyl]methanone
Cc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)N4CCN(CC4)c5ccc(cc5)F
InChI=1S/C27H24FN3O/c1-19-6-8-20(9-7-19)26-18-24(23-4-2-3-5-25(23)29-26)27(32)31-16-14-30(15-17-31)22-12-10-21(28)11-13-22/h2-13,18H,14-17H2,1H3
HMACZQQJDUWRLZ-UHFFFAOYSA-N
CSID:873647, http://www.chemspider.com/Chemical-Structure.873647.html (accessed 22:41, Jun 15, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.92 (Adapted Stein & Brown method) Melting Pt (deg C): 254.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 0.09252 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -14.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2055 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4681 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0962 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2674 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8991 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 19.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 8.43E+006 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 = 107.5548 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.193 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 : 2.716E+006 Log Koc: 6.434 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 = 3.232 (BCF = 1706) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 9.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.316E+013 hours (5.482E+011 days) Half-Life from Model Lake : 1.435E+014 hours (5.98E+012 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 1.37e-006 2.39 1000 Water 2.71 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 9.77e+003 hr
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