Try beta.chemspider
- Double-bond stereo
(2Z)-6-Methyl-2-(6-methyl-1-oxo-2(1H)-pyridiniumylidene)-1(2H)-pyridinolate
[O-]N\2C(=C\1/[N+](=O)\C(=C/C=C/1)C)\C=C/C=C/2C
InChI=1S/C12H12N2O2/c1-9-5-3-7-11(13(9)15)12-8-4-6-10(2)14(12)16/h3-8H,1-2H3/b12-11-
RKPUUVZJWMFPAE-QXMHVHEDSA-N
CSID:9141140, http://www.chemspider.com/Chemical-Structure.9141140.html (accessed 16:15, May 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.20 (Adapted Stein & Brown method) Melting Pt (deg C): 223.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-013 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 1193 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4046.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.014E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -14.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6441 Biowin2 (Non-Linear Model) : 0.4809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7191 (weeks-months) Biowin4 (Primary Survey Model) : 3.5343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0945 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2019 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): 4.51E-009 Pa (3.38E-011 mm Hg) Log Koa (Koawin est ): 16.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 666 Octanol/air (Koa) model: 2.52E+003 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 = 275.1170 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.992 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.212500 E-17 cm3/molecule-sec Half-Life = 0.159 Days (at 7E11 mol/cm3) Half-Life = 3.813 Hrs 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 : 1.488E+004 Log Koc: 4.173 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 = 0.630 (BCF = 4.263) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.742E+012 hours (2.809E+011 days) Half-Life from Model Lake : 7.355E+013 hours (3.065E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 5.24e-005 0.75 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight