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1-{(2S)-1-[(2S)-2-Methyl-2,3-dihydro-1H-indol-1-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium
O=C(N2c1ccccc1C[C@@H]2C)[C@@H]([n+]3ccc(cc3)C(CC)CC)C
InChI=1S/C22H29N2O/c1-5-18(6-2)19-11-13-23(14-12-19)17(4)22(25)24-16(3)15-20-9-7-8-10-21(20)24/h7-14,16-18H,5-6,15H2,1-4H3/q+1/t16-,17-/m0/s1
CAKBPXRYCXKOEK-IRXDYDNUSA-N
CSID:7169774, http://www.chemspider.com/Chemical-Structure.7169774.html (accessed 23:08, Jun 3, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.30 (Adapted Stein & Brown method) Melting Pt (deg C): 175.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 6.43E-007 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): 0.08632 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.157E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -7.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9064 Biowin2 (Non-Linear Model) : 0.8871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2495 (months ) Biowin4 (Primary Survey Model) : 3.4292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1027 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0911 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): 8.57E-005 Pa (6.43E-007 mm Hg) Log Koa (Koawin est ): 13.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.035 Octanol/air (Koa) model: 4.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.558 Mackay model : 0.737 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7216 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.112E+005 Log Koc: 5.325 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 = 3.746 (BCF = 5575) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 7.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.417E+006 hours (5.905E+004 days) Half-Life from Model Lake : 1.546E+007 hours (6.441E+005 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00533 8.36 1000 Water 3.09 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 4.71e+003 hr
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