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1-{2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl}-4-(3-pentanyl)pyridinium
O=C(NC(C)(C)C)C[n+]1ccc(cc1)C(CC)CC
InChI=1S/C16H26N2O/c1-6-13(7-2)14-8-10-18(11-9-14)12-15(19)17-16(3,4)5/h8-11,13H,6-7,12H2,1-5H3/p+1
BYWICKQQIVNBPB-UHFFFAOYSA-O
CSID:7169663, http://www.chemspider.com/Chemical-Structure.7169663.html (accessed 21:08, Apr 26, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.15 (Adapted Stein & Brown method) Melting Pt (deg C): 150.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-007 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 4.732 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1913.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.036E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -7.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.6929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2759 (weeks-months) Biowin4 (Primary Survey Model) : 3.4512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2962 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8490 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): 0.00137 Pa (1.03E-005 mm Hg) Log Koa (Koawin est ): 12.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00218 Octanol/air (Koa) model: 0.259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0731 Mackay model : 0.149 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1474 E-12 cm3/molecule-sec Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.484E+004 Log Koc: 4.395 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 = 2.567 (BCF = 369.4) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 4.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.364E+006 hours (9.849E+004 days) Half-Life from Model Lake : 2.579E+007 hours (1.074E+006 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.0031 19.5 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.37 8.1e+003 0 Persistence Time: 1.92e+003 hr
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