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2-[3-(5-Fluoro-1H-indol-3-yl)propyl]-5-methoxy-1,2,3,4-tetrahydroisoquinoline
COC1=CC=CC2=C1CCN(C2)CCCC3=CNC4=C3C=C(C=C4)F
InChI=1S/C21H23FN2O/c1-25-21-6-2-4-16-14-24(11-9-18(16)21)10-3-5-15-13-23-20-8-7-17(22)12-19(15)20/h2,4,6-8,12-13,23H,3,5,9-11,14H2,1H3
HKMJCOCCPVLYPB-UHFFFAOYSA-N
CSID:8016531, http://www.chemspider.com/Chemical-Structure.8016531.html (accessed 23:10, Apr 25, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.00 (Adapted Stein & Brown method) Melting Pt (deg C): 195.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-009 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 4.043 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.877E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1876 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5817 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1575 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1273 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 15.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 253 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.9235 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.655 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.308E+006 Log Koc: 6.117 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 = 3.144 (BCF = 1392) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.643E+008 hours (1.934E+007 days) Half-Life from Model Lake : 5.065E+009 hours (2.11E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 2.08e-005 0.755 1000 Water 2.92 4.32e+003 1000 Soil 83.2 8.64e+003 1000 Sediment 13.9 3.89e+004 0 Persistence Time: 9.42e+003 hr
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