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2,4,6-Triphenyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridinium
C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)CCC4=CC=C(C=C4)S(=O)(=O)N)C5=CC=CC=C5
InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1
PORBWRYRABBHDX-UHFFFAOYSA-N
CSID:8874007, http://www.chemspider.com/Chemical-Structure.8874007.html (accessed 05:34, Jul 8, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.90 (Adapted Stein & Brown method) Melting Pt (deg C): 308.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-017 (Modified Grain method) Subcooled liquid VP: 1.16E-013 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): 0.0005529 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.950E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -10.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9524 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1039 (months ) Biowin4 (Primary Survey Model) : 3.0846 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5842 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6092 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): 1.55E-011 Pa (1.16E-013 mm Hg) Log Koa (Koawin est ): 17.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+005 Octanol/air (Koa) model: 1.74E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4354 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.051E+009 Log Koc: 9.022 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 = 4.509 (BCF = 3.226e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 5.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.27E+009 hours (9.456E+007 days) Half-Life from Model Lake : 2.476E+010 hours (1.032E+009 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0786 16.6 1000 Water 1.39 1.44e+003 1000 Soil 35.6 2.88e+003 1000 Sediment 62.9 1.3e+004 0 Persistence Time: 5.18e+003 hr
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