Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-(2-{2,5-Dimethyl-1-[(2R)-tetrahydro-2-furanylmethyl]-1H-pyrrol-3-yl}-2-oxoethyl)-4-(3-pentanyl)pyridinium
O=C(c1cc(n(c1C)C[C@@H]2OCCC2)C)C[n+]3ccc(cc3)C(CC)CC
InChI=1S/C23H33N2O2/c1-5-19(6-2)20-9-11-24(12-10-20)16-23(26)22-14-17(3)25(18(22)4)15-21-8-7-13-27-21/h9-12,14,19,21H,5-8,13,15-16H2,1-4H3/q+1/t21-/m1/s1
HSLXCWMIAXUPCR-OAQYLSRUSA-N
CSID:7169700, http://www.chemspider.com/Chemical-Structure.7169700.html (accessed 22:59, Jun 15, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.66 (Adapted Stein & Brown method) Melting Pt (deg C): 193.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-009 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 0.0664 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -9.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3951 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1269 (months ) Biowin4 (Primary Survey Model) : 3.0770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4909 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): 3.17E-005 Pa (2.38E-007 mm Hg) Log Koa (Koawin est ): 15.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0945 Octanol/air (Koa) model: 630 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3665 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.093E+005 Log Koc: 5.039 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 = 2.834 (BCF = 682.6) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 4.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.463E+008 hours (1.026E+007 days) Half-Life from Model Lake : 2.687E+009 hours (1.119E+008 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 7.74e-005 1.46 1000 Water 3.36 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.63e+003 hr
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