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3-Ethyl-6,7-dihydroindolo[2,3-a]quinolizine
N\1=C4\C(=C3C/1=C\2/N(\C=C(/C=C/2)CC)CC3)\C=C/C=C4
InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3
DAGPUIPHACXCSU-UHFFFAOYSA-N
CSID:9109104, http://www.chemspider.com/Chemical-Structure.9109104.html (accessed 14:13, Jun 2, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.56 (Adapted Stein & Brown method) Melting Pt (deg C): 139.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-006 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 0.1522 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.403E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -3.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4241 Biowin2 (Non-Linear Model) : 0.0606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3956 (weeks-months) Biowin4 (Primary Survey Model) : 3.2015 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0211 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0470 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): 0.00837 Pa (6.28E-005 mm Hg) Log Koa (Koawin est ): 9.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000358 Octanol/air (Koa) model: 0.000966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.0279 Octanol/air (Koa) model: 0.0717 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.5691 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.510 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.340000 E-17 cm3/molecule-sec Half-Life = 0.101 Days (at 7E11 mol/cm3) Half-Life = 2.425 Hrs Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.03E+005 Log Koc: 5.013 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 = 3.989 (BCF = 9755) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 7.64E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 122.4 hours (5.099 days) Half-Life from Model Lake : 1467 hours (61.13 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0114 0.592 1000 Water 3.73 900 1000 Soil 34.5 1.8e+003 1000 Sediment 61.8 8.1e+003 0 Persistence Time: 2.51e+003 hr
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