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1,1,3,3-Tetramethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
CC1(Cc2c(c3ccccc3[nH]2)C([NH2+]1)(C)C)C
InChI=1S/C15H20N2/c1-14(2)9-12-13(15(3,4)17-14)10-7-5-6-8-11(10)16-12/h5-8,16-17H,9H2,1-4H3/p+1
KTRMOHGEUZMGAM-UHFFFAOYSA-O
CSID:3755349, http://www.chemspider.com/Chemical-Structure.3755349.html (accessed 23:38, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.25 (Adapted Stein & Brown method) Melting Pt (deg C): 142.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-006 (Modified Grain method) Subcooled liquid VP: 4.85E-005 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): 1861 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.069E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -7.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4795 Biowin2 (Non-Linear Model) : 0.1199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2199 (months ) Biowin4 (Primary Survey Model) : 3.1862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1802 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4769 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): 0.00647 Pa (4.85E-005 mm Hg) Log Koa (Koawin est ): 10.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000464 Octanol/air (Koa) model: 0.00733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0165 Mackay model : 0.0358 Octanol/air (Koa) model: 0.37 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.8179 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.081 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.721E+004 Log Koc: 4.571 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 = 1.311 (BCF = 20.47) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.649E+006 hours (1.104E+005 days) Half-Life from Model Lake : 2.89E+007 hours (1.204E+006 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.00179 0.969 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 2.36e+003 hr
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