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8-Methyl-1,2,3,4,5,6-hexahydropyrazino[3,2,1-jk]carbazol-11-ium
Cc1ccc2=[N+]3CCNC4=C3C(=c2c1)CCC4
InChI=1S/C15H16N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9H,2-4,7-8H2,1H3/p+1
YQUZIBDUSIKQDQ-UHFFFAOYSA-O
CSID:3230169, http://www.chemspider.com/Chemical-Structure.3230169.html (accessed 02:21, Jul 8, 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) = -1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.95 (Adapted Stein & Brown method) Melting Pt (deg C): 209.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-008 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): 1e+006 log Kow used: -1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.61 (KowWin est) Log Kaw used: -10.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7941 Biowin2 (Non-Linear Model) : 0.7149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7257 (weeks-months) Biowin4 (Primary Survey Model) : 3.5659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1835 Biowin6 (MITI Non-Linear Model): 0.0618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3245 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 9.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 0.000594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.0454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 349.1223 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.058 Min Ozone Reaction: OVERALL Ozone Rate Constant = 39.487499 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.791 Min Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.384E+004 Log Koc: 4.377 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 = 0.500 (BCF = 3.162) log Kow used: -1.61 (estimated) Volatilization from Water: Henry LC: 2.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.544E+009 hours (1.477E+008 days) Half-Life from Model Lake : 3.866E+010 hours (1.611E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000112 0.358 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 970 hr
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