[4-(2,5-Dimethylphenyl)-1-piperazinyl](3-methyl-1-benzofuran-2-yl)methanone
Cc1ccc(c(c1)N2CCN(CC2)C(=O)c3c(c4ccccc4o3)C)C
InChI=1S/C22H24N2O2/c1-15-8-9-16(2)19(14-15)23-10-12-24(13-11-23)22(25)21-17(3)18-6-4-5-7-20(18)26-21/h4-9,14H,10-13H2,1-3H3
WHANSPKHFYAVER-UHFFFAOYSA-N
CSID:3701729, http://www.chemspider.com/Chemical-Structure.3701729.html (accessed 09:27, Apr 19, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.96 (Adapted Stein & Brown method) Melting Pt (deg C): 208.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-010 (Modified Grain method) Subcooled liquid VP: 4.64E-008 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): 1.139 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.121E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -10.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7506 Biowin2 (Non-Linear Model) : 0.5647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8956 (months ) Biowin4 (Primary Survey Model) : 3.0569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0219 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0700 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): 6.19E-006 Pa (4.64E-008 mm Hg) Log Koa (Koawin est ): 14.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.485 Octanol/air (Koa) model: 155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.5581 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.781 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.58E+004 Log Koc: 4.818 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 = 2.677 (BCF = 474.8) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 9.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+009 hours (4.788E+007 days) Half-Life from Model Lake : 1.254E+010 hours (5.224E+008 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000115 0.893 1000 Water 7.92 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.05 1.3e+004 0 Persistence Time: 3.03e+003 hr
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