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2-Amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
c1ccc2c(c1)nc3c(c(n(c3n2)c4ccc5c(c4)OCCO5)N)C#N
InChI=1S/C19H13N5O2/c20-10-12-17-19(23-14-4-2-1-3-13(14)22-17)24(18(12)21)11-5-6-15-16(9-11)26-8-7-25-15/h1-6,9H,7-8,21H2
ZWTVEDZFEYFLMJ-UHFFFAOYSA-N
CSID:745702, http://www.chemspider.com/Chemical-Structure.745702.html (accessed 19:41, Jul 6, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.50 (Adapted Stein & Brown method) Melting Pt (deg C): 245.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-012 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 4.004 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.121E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -19.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9212 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1068 (months ) Biowin4 (Primary Survey Model) : 3.3330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0921 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0063 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): 6.11E-008 Pa (4.58E-010 mm Hg) Log Koa (Koawin est ): 21.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.1 Octanol/air (Koa) model: 9.91E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.6594 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.715E+004 Log Koc: 4.434 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 = 0.972 (BCF = 9.382) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 8.97E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+018 hours (5.039E+016 days) Half-Life from Model Lake : 1.319E+019 hours (5.498E+017 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 1.89e-011 2.68 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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