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2-Methyl-3-propylquinoxaline
CCCc1c(nc2ccccc2n1)C
InChI=1S/C12H14N2/c1-3-6-10-9(2)13-11-7-4-5-8-12(11)14-10/h4-5,7-8H,3,6H2,1-2H3
LJSMYNRELBSLKT-UHFFFAOYSA-N
CSID:2104740, http://www.chemspider.com/Chemical-Structure.2104740.html (accessed 20:15, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.55 (Adapted Stein & Brown method) Melting Pt (deg C): 95.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000216 (Modified Grain method) Subcooled liquid VP: 0.00105 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): 96.23 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-007 atm-m3/mole Group Method: 2.68E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.501E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.8202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6379 (weeks-months) Biowin4 (Primary Survey Model) : 3.4420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2265 Biowin6 (MITI Non-Linear Model): 0.1494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0928 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): 0.14 Pa (0.00105 mm Hg) Log Koa (Koawin est ): 7.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-005 Octanol/air (Koa) model: 1.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000773 Mackay model : 0.00171 Octanol/air (Koa) model: 0.00121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8261 E-12 cm3/molecule-sec Half-Life = 1.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1901 Log Koc: 3.279 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 = 1.759 (BCF = 57.36) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1307 hours (54.46 days) Half-Life from Model Lake : 1.437E+004 hours (598.9 days) Removal In Wastewater Treatment: Total removal: 7.70 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.775 29.1 1000 Water 17.8 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.623 8.1e+003 0 Persistence Time: 1.13e+003 hr
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