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4-{[4-(Dimethylamino)phenyl]imino}-2,5-cyclohexadien-1-one
CN(C)c1ccc(cc1)N=C2C=CC(=O)C=C2
InChI=1S/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3
LHGMHYDJNXEEFG-UHFFFAOYSA-N
CSID:67630, http://www.chemspider.com/Chemical-Structure.67630.html (accessed 22:07, Jun 3, 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) = 2.49 Log Kow (Exper. database match) = 2.02 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.68 (Adapted Stein & Brown method) Melting Pt (deg C): 107.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) MP (exp database): 133-134 deg C Subcooled liquid VP: 0.000134 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): 600.1 log Kow used: 2.02 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.507E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (exp database) Log Kaw used: -6.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4414 Biowin2 (Non-Linear Model) : 0.0531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4218 (weeks-months) Biowin4 (Primary Survey Model) : 3.2111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1303 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4656 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): 0.0179 Pa (0.000134 mm Hg) Log Koa (Koawin est ): 8.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000168 Octanol/air (Koa) model: 0.000212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00603 Mackay model : 0.0133 Octanol/air (Koa) model: 0.0167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.0896 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 481.6 Log Koc: 2.683 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 = 0.855 (BCF = 7.168) log Kow used: 2.02 (expkow database) Volatilization from Water: Henry LC: 2.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.975E+005 hours (1.24E+004 days) Half-Life from Model Lake : 3.246E+006 hours (1.353E+005 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.0198 1.12 1000 Water 25 900 1000 Soil 74.9 1.8e+003 1000 Sediment 0.0986 8.1e+003 0 Persistence Time: 1.17e+003 hr
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