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- Double-bond stereo
1-{(E)-[4-(Diethylamino)benzylidene]amino}-4,6-dimethyl-2(1H)-pyridinone
CC1C=C(C)N(/N=C/C2C=CC(=CC=2)N(CC)CC)C(=O)C=1
InChI=1S/C18H23N3O/c1-5-20(6-2)17-9-7-16(8-10-17)13-19-21-15(4)11-14(3)12-18(21)22/h7-13H,5-6H2,1-4H3/b19-13+
MCPAZAGPIZZMIK-CPNJWEJPSA-N
CSID:5257598, http://www.chemspider.com/Chemical-Structure.5257598.html (accessed 14:09, Apr 23, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.93 (Adapted Stein & Brown method) Melting Pt (deg C): 169.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 7.426 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.971E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -8.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4007 Biowin2 (Non-Linear Model) : 0.0311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2871 (weeks-months) Biowin4 (Primary Survey Model) : 3.1307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1215 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0008 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 11.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.8789 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.965 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.861E+004 Log Koc: 4.270 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 = 2.215 (BCF = 164.2) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.974E+006 hours (2.489E+005 days) Half-Life from Model Lake : 6.518E+007 hours (2.716E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00209 0.439 1000 Water 11.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.71 8.1e+003 0 Persistence Time: 1.73e+003 hr
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