1-(4-Ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CCOc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CCN2
InChI=1S/C19H20N2O/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,2,11-12H2,1H3
JLECVQFDYUGISI-UHFFFAOYSA-N
CSID:2778948, http://www.chemspider.com/Chemical-Structure.2778948.html (accessed 19:40, Apr 17, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.86 (Adapted Stein & Brown method) Melting Pt (deg C): 192.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-009 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 67 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9488 Biowin2 (Non-Linear Model) : 0.9423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4445 (weeks-months) Biowin4 (Primary Survey Model) : 3.4778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1407 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1657 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): 4.43E-005 Pa (3.32E-007 mm Hg) Log Koa (Koawin est ): 14.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0678 Octanol/air (Koa) model: 66.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.71 Mackay model : 0.844 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.9256 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.701 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.227E+005 Log Koc: 5.509 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 = 2.289 (BCF = 194.6) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 6.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+009 hours (6.125E+007 days) Half-Life from Model Lake : 1.604E+010 hours (6.682E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 2.19e-005 0.79 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.98 8.1e+003 0 Persistence Time: 1.87e+003 hr
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