- Charge
1-Ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
CCC1CCC[N+]2=C1c3c(c4ccccc4[nH]3)CC2
InChI=1S/C17H20N2/c1-2-12-6-5-10-19-11-9-14-13-7-3-4-8-15(13)18-16(14)17(12)19/h3-4,7-8,12H,2,5-6,9-11H2,1H3/p+1
SNJHPBCJDWASBR-UHFFFAOYSA-O
CSID:164318, http://www.chemspider.com/Chemical-Structure.164318.html (accessed 01:52, Oct 3, 2023)
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) = -1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.67 (Adapted Stein & Brown method) Melting Pt (deg C): 233.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-011 (Modified Grain method) Subcooled liquid VP: 2.12E-009 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): 6.544e+005 log Kow used: -1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.215E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.71 (KowWin est) Log Kaw used: -12.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6816 Biowin2 (Non-Linear Model) : 0.4970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months) Biowin4 (Primary Survey Model) : 3.4137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0675 Biowin6 (MITI Non-Linear Model): 0.0516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5993 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): 2.83E-007 Pa (2.12E-009 mm Hg) Log Koa (Koawin est ): 10.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.6 Octanol/air (Koa) model: 0.018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.59 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.2691 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.089E+005 Log Koc: 5.612 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: -1.71 (estimated) Volatilization from Water: Henry LC: 6.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+011 hours (5.965E+009 days) Half-Life from Model Lake : 1.562E+012 hours (6.507E+010 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 5.91e-005 1.11 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight