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N-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(3-pyridinyl)ethyl]-3-fluorobenzamide
c1ccc2c(c1)CCN(C2)C(CNC(=O)c3cccc(c3)F)c4cccnc4
InChI=1S/C23H22FN3O/c24-21-9-3-7-18(13-21)23(28)26-15-22(19-8-4-11-25-14-19)27-12-10-17-5-1-2-6-20(17)16-27/h1-9,11,13-14,22H,10,12,15-16H2,(H,26,28)
DTYHKLHEWKCJAA-UHFFFAOYSA-N
CSID:21091826, http://www.chemspider.com/Chemical-Structure.21091826.html (accessed 08:28, May 1, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.39 (Adapted Stein & Brown method) Melting Pt (deg C): 229.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-009 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): 94.63 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 256.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -15.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3362 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3645 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5008 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 18.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 1.14E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.7310 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+006 Log Koc: 6.213 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 = 1.970 (BCF = 93.32) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.319E+013 hours (3.05E+012 days) Half-Life from Model Lake : 7.984E+014 hours (3.327E+013 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 1.16e-008 2.03 1000 Water 4.88 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.488 3.89e+004 0 Persistence Time: 7.53e+003 hr
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