Try beta.chemspider
5,6,7,8-Tetrahydroquinoxaline
c1cnc2c(n1)CCCC2
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
XCZPDOCRSYZOBI-UHFFFAOYSA-N
CSID:33794, http://www.chemspider.com/Chemical-Structure.33794.html (accessed 04:20, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.02 (Adapted Stein & Brown method) Melting Pt (deg C): 37.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0931 (Modified Grain method) Subcooled liquid VP: 0.122 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): 2091 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-006 atm-m3/mole Group Method: 3.54E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.861E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -3.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.9053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7529 (weeks ) Biowin4 (Primary Survey Model) : 3.5171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2574 Biowin6 (MITI Non-Linear Model): 0.2924 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1616 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): 16.3 Pa (0.122 mm Hg) Log Koa (Koawin est ): 5.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-007 Octanol/air (Koa) model: 1.73E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-006 Mackay model : 1.48E-005 Octanol/air (Koa) model: 1.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8200 E-12 cm3/molecule-sec Half-Life = 1.838 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.2 Log Koc: 2.299 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 = 0.767 (BCF = 5.842) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 2.76E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 246.9 hours (10.29 days) Half-Life from Model Lake : 2791 hours (116.3 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.04 44.1 1000 Water 32.1 360 1000 Soil 64.7 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 427 hr
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