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[4-(2,3-Dimethylphenyl)-1-piperazinyl][2-(5-methyl-2-furyl)-4-quinolinyl]methanone
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(nc4c3cccc4)c5ccc(o5)C
InChI=1S/C27H27N3O2/c1-18-7-6-10-25(20(18)3)29-13-15-30(16-14-29)27(31)22-17-24(26-12-11-19(2)32-26)28-23-9-5-4-8-21(22)23/h4-12,17H,13-16H2,1-3H3
JAZRMDLUYBYDLK-UHFFFAOYSA-N
CSID:882504, http://www.chemspider.com/Chemical-Structure.882504.html (accessed 09:54, Apr 29, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.64 (Adapted Stein & Brown method) Melting Pt (deg C): 256.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.05505 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.051E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -14.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7139 Biowin2 (Non-Linear Model) : 0.3028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7252 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2266 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3563 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 19.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 1.47E+007 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 = 254.2068 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.486E+006 Log Koc: 6.395 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 = 3.435 (BCF = 2724) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 9.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+013 hours (5.264E+011 days) Half-Life from Model Lake : 1.378E+014 hours (5.742E+012 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 1.88e-006 1.01 1000 Water 2.22 4.32e+003 1000 Soil 74.1 8.64e+003 1000 Sediment 23.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
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