4-(5-Amino-6-benzyl-2(1H)-pyrazinylidene)-2,5-cyclohexadien-1-one
c1ccc(cc1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)N
InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,20H,10,18H2
XMGXGGJFFSGNJK-UHFFFAOYSA-N
CSID:4526948, http://www.chemspider.com/Chemical-Structure.4526948.html (accessed 06:07, Mar 29, 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): 447.68 (Adapted Stein & Brown method) Melting Pt (deg C): 188.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-008 (Modified Grain method) Subcooled liquid VP: 5.61E-007 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): 550.4 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5037.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.293E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -9.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1128 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5599 (weeks-months) Biowin4 (Primary Survey Model) : 3.4483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0940 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1634 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): 7.48E-005 Pa (5.61E-007 mm Hg) Log Koa (Koawin est ): 11.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0401 Octanol/air (Koa) model: 0.0726 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.592 Mackay model : 0.762 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.5156 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.577500 E-17 cm3/molecule-sec Half-Life = 0.174 Days (at 7E11 mol/cm3) Half-Life = 4.182 Hrs Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.738E+004 Log Koc: 4.437 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 = 0.634 (BCF = 4.304) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 4.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.196E+008 hours (9.15E+006 days) Half-Life from Model Lake : 2.396E+009 hours (9.982E+007 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 0.00014 1.14 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.29e+003 hr
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