Try beta.chemspider
2-[3-(1-Piperidinyl)propyl]-1-(3-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCCN4CCCCC4)c5cccnc5
InChI=1S/C24H30N4/c1-4-13-27(14-5-1)15-7-16-28-17-11-21-20-9-2-3-10-22(20)26-23(21)24(28)19-8-6-12-25-18-19/h2-3,6,8-10,12,18,24,26H,1,4-5,7,11,13-17H2
FOJAESRSRCGLSK-UHFFFAOYSA-N
CSID:324551, http://www.chemspider.com/Chemical-Structure.324551.html (accessed 05:31, Apr 30, 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): 525.20 (Adapted Stein & Brown method) Melting Pt (deg C): 224.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-011 (Modified Grain method) Subcooled liquid VP: 6.29E-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): 432.2 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 229.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.245E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -15.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0588 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5729 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6441 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3384 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1668 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): 8.39E-007 Pa (6.29E-009 mm Hg) Log Koa (Koawin est ): 18.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58 Octanol/air (Koa) model: 2.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 411.1410 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.731 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.856E+007 Log Koc: 7.268 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: 2.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.036E+013 hours (2.098E+012 days) Half-Life from Model Lake : 5.494E+014 hours (2.289E+013 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 8.04e-009 0.624 1000 Water 4.18 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.3 3.89e+004 0 Persistence Time: 8.01e+003 hr
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