Try beta.chemspider
- Charge
2-Amino-5-chloro-1-[3-(4-methylphenyl)-3-oxo-1-propen-1-yl]pyridinium
Cc1ccc(cc1)C(=O)C=C[n+]2cc(ccc2N)Cl
InChI=1S/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-18-10-13(16)6-7-15(18)17/h2-10,17H,1H3/p+1
KYNBBNPUZPYWPS-UHFFFAOYSA-O
CSID:4373539, http://www.chemspider.com/Chemical-Structure.4373539.html (accessed 00:47, May 9, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.94 (Adapted Stein & Brown method) Melting Pt (deg C): 155.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-007 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 22.33 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6890 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.774E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2626 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1554 (months ) Biowin4 (Primary Survey Model) : 3.0883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0247 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4227 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): 0.000672 Pa (5.04E-006 mm Hg) Log Koa (Koawin est ): 13.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00446 Octanol/air (Koa) model: 6.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.263 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4803 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.1403 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.211 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.873 Hrs (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 = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2602 Log Koc: 3.415 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 = 1.067 (BCF = 11.67) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 2.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.485E+008 hours (1.869E+007 days) Half-Life from Model Lake : 4.892E+009 hours (2.038E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.26e-005 6.37 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.614 1.3e+004 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight