Try beta.chemspider
- Charge
6-Methoxy-1-(3-sulfopropyl)quinolinium
COc1ccc2c(c1)ccc[n+]2CCCS(=O)(=O)O
InChI=1S/C13H15NO4S/c1-18-12-5-6-13-11(10-12)4-2-7-14(13)8-3-9-19(15,16)17/h2,4-7,10H,3,8-9H2,1H3/p+1
ZVDGOJFPFMINBM-UHFFFAOYSA-O
CSID:110466, http://www.chemspider.com/Chemical-Structure.110466.html (accessed 05:23, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.42 (Adapted Stein & Brown method) Melting Pt (deg C): 185.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-011 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 5385 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.443E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -10.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7097 (weeks-months) Biowin4 (Primary Survey Model) : 3.6947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2654 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4399 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): 5.99E-007 Pa (4.49E-009 mm Hg) Log Koa (Koawin est ): 11.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01 Octanol/air (Koa) model: 0.0794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.864 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.6119 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.4 Log Koc: 2.762 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: 0.54 (estimated) Volatilization from Water: Henry LC: 2.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.755E+009 hours (1.565E+008 days) Half-Life from Model Lake : 4.096E+010 hours (1.707E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000877 1.94 1000 Water 44.2 900 1000 Soil 55.7 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 999 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight