Try beta.chemspider
You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
- Charge
- Double-bond stereo
[(E)-(1-Methyl-2(1H)-pyridinylidene)methyl](oxo)ammonium
CN\1C=CC=C/C1=C\[NH+]=O
InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+
JBKPUQTUERUYQE-VOTSOKGWSA-O
Date of deprecation: 16:26, Apr 24, 2015 Reason for deprecation: Deprecate record: artifact structure - the tautomer here depicted won't collapse down to the structure that it represents (http://www.chemspider.com/Chemical-Structure.5193737.html) because of the E geometry that has been unintentionally introduced (probably through layout of the correct InChI)
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.23 (Adapted Stein & Brown method) Melting Pt (deg C): 153.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-006 (Modified Grain method) Subcooled liquid VP: 3.49E-005 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): 1.14e+004 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.707E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -11.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4770 Biowin2 (Non-Linear Model) : 0.2383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6413 (weeks-months) Biowin4 (Primary Survey Model) : 3.3618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2413 Biowin6 (MITI Non-Linear Model): 0.1351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1237 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): 0.00465 Pa (3.49E-005 mm Hg) Log Koa (Koawin est ): 12.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000645 Octanol/air (Koa) model: 2.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.049 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.1688 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 503 Log Koc: 2.702 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: 1.03 (estimated) Volatilization from Water: Henry LC: 2.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.414E+010 hours (1.006E+009 days) Half-Life from Model Lake : 2.634E+011 hours (1.097E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.76e-007 1.57 1000 Water 40.3 900 1000 Soil 59.6 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight