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1-[2-(Acetylsulfanyl)phenyl]-5-{2-[4-(dimethylamino)phenyl]vinyl}-3,4-dihydro-2H-pyrrolium
CC(=O)Sc1ccccc1[N+]2=C(CCC2)C=Cc3ccc(cc3)N(C)C
InChI=1S/C22H25N2OS/c1-17(25)26-22-9-5-4-8-21(22)24-16-6-7-20(24)15-12-18-10-13-19(14-11-18)23(2)3/h4-5,8-15H,6-7,16H2,1-3H3/q+1
FWNJDFZVFVYZQC-UHFFFAOYSA-N
CSID:4015778, http://www.chemspider.com/Chemical-Structure.4015778.html (accessed 18:30, Apr 25, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.44 (Adapted Stein & Brown method) Melting Pt (deg C): 271.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-014 (Modified Grain method) Subcooled liquid VP: 1.59E-011 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): 1394 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -14.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3683 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1366 (months ) Biowin4 (Primary Survey Model) : 3.0324 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3308 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1857 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): 2.12E-009 Pa (1.59E-011 mm Hg) Log Koa (Koawin est ): 14.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 115 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 = 268.6781 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 276.2781 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.663 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.874 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 7.072E+004 Log Koc: 4.850 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: 0.65 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.784E+012 hours (1.993E+011 days) Half-Life from Model Lake : 5.218E+013 hours (2.174E+012 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 0.000276 0.922 1000 Water 46.5 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 0.0944 1.3e+004 0 Persistence Time: 1.22e+003 hr
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