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- Double-bond stereo
2,3-Bis[(E)-2-(1,3-benzodioxol-5-yl)vinyl]quinoxaline
C1OC2=C(O1)C=CC(=C2)/C=C/C3=NC4=CC=CC=C4N=C3/C=C/C5=CC6=C(OCO6)C=C5
InChI=1S/C26H18N2O4/c1-2-4-20-19(3-1)27-21(9-5-17-7-11-23-25(13-17)31-15-29-23)22(28-20)10-6-18-8-12-24-26(14-18)32-16-30-24/h1-14H,15-16H2/b9-5+,10-6+
XKMWKAGCTDZLLN-NXZHAISVSA-N
CSID:4835143, http://www.chemspider.com/Chemical-Structure.4835143.html (accessed 05:02, Jun 1, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.53 (Adapted Stein & Brown method) Melting Pt (deg C): 249.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-013 (Modified Grain method) Subcooled liquid VP: 2.67E-010 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): 0.1402 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.862E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -11.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1155 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1320 (months ) Biowin4 (Primary Survey Model) : 3.3730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0109 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7451 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): 3.56E-008 Pa (2.67E-010 mm Hg) Log Koa (Koawin est ): 16.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.3 Octanol/air (Koa) model: 8.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 371.7769 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 379.3769 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.714 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.299 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.869999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 39.469997 E-17 cm3/molecule-sec [Trans-] Half-Life = 61.416 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 41.810 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.085E+004 Log Koc: 4.035 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 = 3.086 (BCF = 1220) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 5.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.134E+010 hours (8.89E+008 days) Half-Life from Model Lake : 2.328E+011 hours (9.698E+009 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00111 0.412 1000 Water 6.82 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 17.5 1.3e+004 0 Persistence Time: 3.18e+003 hr
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