Try beta.chemspider
2-Methylquinoxaline
Cc1cnc2ccccc2n1
InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
ALHUXMDEZNLFTA-UHFFFAOYSA-N
CSID:22148, http://www.chemspider.com/Chemical-Structure.22148.html (accessed 12:21, 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) = 1.66 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.62 (Adapted Stein & Brown method) Melting Pt (deg C): 64.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00087 (Modified Grain method) MP (exp database): 180.5 deg C BP (exp database): 244 deg C Subcooled liquid VP: 0.0362 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): 3391 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5166.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-007 atm-m3/mole Group Method: 8.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.867E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -4.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.8232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8057 (weeks ) Biowin4 (Primary Survey Model) : 3.5712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3658 Biowin6 (MITI Non-Linear Model): 0.3255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0128 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): 4.83 Pa (0.0362 mm Hg) Log Koa (Koawin est ): 6.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E-007 Octanol/air (Koa) model: 7.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.24E-005 Mackay model : 4.97E-005 Octanol/air (Koa) model: 6.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3572 E-12 cm3/molecule-sec Half-Life = 1.997 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.6 Log Koc: 2.509 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 = 0.540 (BCF = 3.465) log Kow used: 1.61 (expkow database) Volatilization from Water: Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2240 hours (93.34 days) Half-Life from Model Lake : 2.454E+004 hours (1022 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.27 47.9 1000 Water 33.3 360 1000 Soil 64.4 720 1000 Sediment 0.0843 3.24e+003 0 Persistence Time: 465 hr
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