Try beta.chemspider
6-(Trifluoromethyl)-1,4-dihydro-2,3-quinoxalinedione
c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)[nH]2
InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-2-5-6(3-4)14-8(16)7(15)13-5/h1-3H,(H,13,15)(H,14,16)
BQNVOJRAHONGMT-UHFFFAOYSA-N
CSID:166201, http://www.chemspider.com/Chemical-Structure.166201.html (accessed 05:08, Apr 25, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.48 (Adapted Stein & Brown method) Melting Pt (deg C): 176.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-008 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 805.7 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8321e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.210E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -7.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5379 Biowin2 (Non-Linear Model) : 0.3667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0692 (months ) Biowin4 (Primary Survey Model) : 3.6522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5202 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): 0.000296 Pa (2.22E-006 mm Hg) Log Koa (Koawin est ): 7.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 1.33E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.268 Mackay model : 0.448 Octanol/air (Koa) model: 0.00107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9400 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.86 Log Koc: 1.680 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 = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 9.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.665E+005 hours (4.027E+004 days) Half-Life from Model Lake : 1.054E+007 hours (4.393E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0137 1.81 1000 Water 48.8 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0969 1.3e+004 0 Persistence Time: 1.11e+003 hr
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