2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Cc1ccc2c(c1)c3c(n2CCc4ccc(nc4)C)CCN(C3)C
InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
JNODQFNWMXFMEV-UHFFFAOYSA-N
CSID:170644, http://www.chemspider.com/Chemical-Structure.170644.html (accessed 10:43, Apr 20, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.46 (Adapted Stein & Brown method) Melting Pt (deg C): 189.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-009 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 513.3 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.427E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -10.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4543 Biowin2 (Non-Linear Model) : 0.0439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3219 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3383 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): 6.39E-005 Pa (4.79E-007 mm Hg) Log Koa (Koawin est ): 14.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.047 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.629 Mackay model : 0.79 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.5303 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.416 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.668E+006 Log Koc: 6.426 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 = 2.521 (BCF = 331.9) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 8.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+009 hours (5.07E+007 days) Half-Life from Model Lake : 1.327E+010 hours (5.531E+008 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 4.75e-006 0.881 1000 Water 3.88 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.66 3.89e+004 0 Persistence Time: 8.26e+003 hr
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