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1-(4-Fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCN4CCCCC4
InChI=1S/C22H23FN2O/c23-20-7-5-19(6-8-20)22(10-13-25-11-2-1-3-12-25)21-9-4-17(15-24)14-18(21)16-26-22/h4-9,14H,1-3,10-13,16H2
NCOULRXANUCYFZ-UHFFFAOYSA-N
CSID:8143879, http://www.chemspider.com/Chemical-Structure.8143879.html (accessed 21:06, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.87 (Adapted Stein & Brown method) Melting Pt (deg C): 190.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-009 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 3.925 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.657E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6588 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4598 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0578 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0537 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): 5.89E-005 Pa (4.42E-007 mm Hg) Log Koa (Koawin est ): 13.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0509 Octanol/air (Koa) model: 11.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.8126 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.052E+005 Log Koc: 5.022 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 = 2.851 (BCF = 709.8) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 2.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.244E+007 hours (2.185E+006 days) Half-Life from Model Lake : 5.721E+008 hours (2.384E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 2.26 1000 Water 3.47 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.87 3.89e+004 0 Persistence Time: 8.69e+003 hr
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