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2-(2-Aminoethyl)-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
Cc1c2cc[n+](cc2c(c3c1[nH]c4c3cccc4)C)CCN
InChI=1S/C19H19N3/c1-12-16-11-22(10-8-20)9-7-14(16)13(2)19-18(12)15-5-3-4-6-17(15)21-19/h3-7,9,11H,8,10,20H2,1-2H3/p+1
DSFOKKSSGVFFRD-UHFFFAOYSA-O
CSID:5145833, http://www.chemspider.com/Chemical-Structure.5145833.html (accessed 01:35, Jul 7, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.69 (Adapted Stein & Brown method) Melting Pt (deg C): 198.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 3.46 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.429E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6387 Biowin2 (Non-Linear Model) : 0.3191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.2266 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0369 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6240 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 15.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.8033 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.798 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.588E+005 Log Koc: 5.413 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 = 2.459 (BCF = 287.9) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.01E+009 hours (2.504E+008 days) Half-Life from Model Lake : 6.557E+010 hours (2.732E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 1.05e-005 0.76 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.22 8.1e+003 0 Persistence Time: 1.9e+003 hr
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