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3-Ethyl-4-(4-methoxyphenyl)-2-[(3-nitrophenyl)amino]-1,3-thiazol-3-ium
CC[n+]1c(csc1Nc2cccc(c2)[N+](=O)[O-])c3ccc(cc3)OC
InChI=1S/C18H17N3O3S/c1-3-20-17(13-7-9-16(24-2)10-8-13)12-25-18(20)19-14-5-4-6-15(11-14)21(22)23/h4-12H,3H2,1-2H3/p+1
AQPFJINITVJYRM-UHFFFAOYSA-O
CSID:4333445, http://www.chemspider.com/Chemical-Structure.4333445.html (accessed 09:10, Jun 5, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.20 (Adapted Stein & Brown method) Melting Pt (deg C): 214.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 2.28E-008 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): 0.0227 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.566E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -10.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1710 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0489 (months ) Biowin4 (Primary Survey Model) : 3.1939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3741 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4698 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): 3.04E-006 Pa (2.28E-008 mm Hg) Log Koa (Koawin est ): 17.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.987 Octanol/air (Koa) model: 3.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0835 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.035E+005 Log Koc: 5.015 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 = 4.166 (BCF = 1.467e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 3.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.916E+009 hours (1.215E+008 days) Half-Life from Model Lake : 3.182E+010 hours (1.326E+009 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 5.1e-005 7.53 1000 Water 1.8 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 51.8 1.3e+004 0 Persistence Time: 5.67e+003 hr
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