8-Methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazole-3-carbaldehyde
Cc1ccc2c(c1)c3c4n2CCN(C4CCC3)C=O
InChI=1S/C16H18N2O/c1-11-5-6-14-13(9-11)12-3-2-4-15-16(12)18(14)8-7-17(15)10-19/h5-6,9-10,15H,2-4,7-8H2,1H3
XLZFJASMSZGRQU-UHFFFAOYSA-N
CSID:427825, http://www.chemspider.com/Chemical-Structure.427825.html (accessed 01:16, Mar 29, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.02 (Adapted Stein & Brown method) Melting Pt (deg C): 162.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method) Subcooled liquid VP: 6.28E-006 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): 87.48 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.219E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -9.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9460 Biowin2 (Non-Linear Model) : 0.9624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4332 (weeks-months) Biowin4 (Primary Survey Model) : 3.5492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1617 Biowin6 (MITI Non-Linear Model): 0.1016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9586 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): 0.000837 Pa (6.28E-006 mm Hg) Log Koa (Koawin est ): 12.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00358 Octanol/air (Koa) model: 0.455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.223 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.1354 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.305E+004 Log Koc: 4.116 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 = 1.471 (BCF = 29.59) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+008 hours (4.462E+006 days) Half-Life from Model Lake : 1.168E+009 hours (4.867E+007 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 7.92e-005 1.01 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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