Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-(Dimethylamino)-1-(2-{1-[(2R)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)pyridinium
O=C(c1c(n(c(c1)C)[C@@H](COC)C)C)C[n+]2ccc(N(C)C)cc2
InChI=1S/C19H28N3O2/c1-14-11-18(16(3)22(14)15(2)13-24-6)19(23)12-21-9-7-17(8-10-21)20(4)5/h7-11,15H,12-13H2,1-6H3/q+1/t15-/m1/s1
FSBSDZHZOVIHNS-OAHLLOKOSA-N
CSID:7156270, http://www.chemspider.com/Chemical-Structure.7156270.html (accessed 06:31, Jul 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.74 (Adapted Stein & Brown method) Melting Pt (deg C): 167.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-008 (Modified Grain method) Subcooled liquid VP: 2.59E-006 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): 20.51 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -10.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1538 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0333 (months ) Biowin4 (Primary Survey Model) : 2.9140 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0628 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5408 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 13.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 22.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.2968 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1314 Log Koc: 3.119 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 = 0.802 (BCF = 6.337) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+009 hours (1.54E+008 days) Half-Life from Model Lake : 4.031E+010 hours (1.68E+009 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 2.04e-006 1.18 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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