Try beta.chemspider
1,2,3,4-Tetrahydroquinoxaline
c1ccc2c(c1)NCCN2
InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
HORKYAIEVBUXGM-UHFFFAOYSA-N
CSID:69474, http://www.chemspider.com/Chemical-Structure.69474.html (accessed 10:17, May 13, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.08 (Adapted Stein & Brown method) Melting Pt (deg C): 72.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000666 (Modified Grain method) MP (exp database): 99 deg C BP (exp database): 289 deg C Subcooled liquid VP: 0.00349 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): 9381 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -7.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2162 Biowin2 (Non-Linear Model) : 0.0623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months) Biowin4 (Primary Survey Model) : 3.4374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0699 Biowin6 (MITI Non-Linear Model): 0.0548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3413 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): 0.465 Pa (0.00349 mm Hg) Log Koa (Koawin est ): 8.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E-006 Octanol/air (Koa) model: 5.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000233 Mackay model : 0.000515 Octanol/air (Koa) model: 0.00461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2556 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173.3 Log Koc: 2.239 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 = 0.179 (BCF = 1.509) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.743E+005 hours (1.976E+004 days) Half-Life from Model Lake : 5.174E+006 hours (2.156E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0166 2.81 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.03e+003 hr
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