Try beta.chemspider
N-(4-Methoxyphenyl)-3-methyl-2-quinoxalinamine
Cc1c(nc2ccccc2n1)Nc3ccc(cc3)OC
InChI=1S/C16H15N3O/c1-11-16(18-12-7-9-13(20-2)10-8-12)19-15-6-4-3-5-14(15)17-11/h3-10H,1-2H3,(H,18,19)
ZRFALEFOAQGSHL-UHFFFAOYSA-N
CSID:759424, http://www.chemspider.com/Chemical-Structure.759424.html (accessed 19:41, Apr 26, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.37 (Adapted Stein & Brown method) Melting Pt (deg C): 167.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 14.85 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -9.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5741 Biowin2 (Non-Linear Model) : 0.5398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3449 (weeks-months) Biowin4 (Primary Survey Model) : 3.3652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0680 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4785 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): 0.000656 Pa (4.92E-006 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00457 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.268 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.4393 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2673 Log Koc: 3.427 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 = 2.110 (BCF = 128.8) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 3.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.627E+008 hours (1.095E+007 days) Half-Life from Model Lake : 2.866E+009 hours (1.194E+008 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 3.23e-005 1.53 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight