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4-[(E)-2-(1H-Indol-3-yl)vinyl]-1,1-dimethyl-1,2,3,6-tetrahydropyridinium
C[N+]1(CCC(=CC1)/C=C/c2c[nH]c3c2cccc3)C
InChI=1S/C17H21N2/c1-19(2)11-9-14(10-12-19)7-8-15-13-18-17-6-4-3-5-16(15)17/h3-9,13,18H,10-12H2,1-2H3/q+1/b8-7+
KJFJHHSPIXWTPB-BQYQJAHWSA-N
CSID:707686, http://www.chemspider.com/Chemical-Structure.707686.html (accessed 09:43, Aug 1, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.03 (Adapted Stein & Brown method) Melting Pt (deg C): 234.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 5.413e+004 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.344E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -14.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6269 Biowin2 (Non-Linear Model) : 0.3568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6393 (weeks-months) Biowin4 (Primary Survey Model) : 3.4822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0688 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8185 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): 2.45E-007 Pa (1.84E-009 mm Hg) Log Koa (Koawin est ): 14.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 61.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.8327 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.522 Min Ozone Reaction: OVERALL Ozone Rate Constant = 410.669983 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min 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 : 9.692E+004 Log Koc: 4.986 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: -0.44 (estimated) Volatilization from Water: Henry LC: 3.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.648E+013 hours (1.103E+012 days) Half-Life from Model Lake : 2.888E+014 hours (1.203E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.68e-007 0.0613 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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