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6-Propyl-6H-indolo[2,3-b]quinoxaline
CCCn1c2ccccc2c3c1nc4ccccc4n3
InChI=1S/C17H15N3/c1-2-11-20-15-10-6-3-7-12(15)16-17(20)19-14-9-5-4-8-13(14)18-16/h3-10H,2,11H2,1H3
SCWSDOZTDXPEKI-UHFFFAOYSA-N
CSID:762680, http://www.chemspider.com/Chemical-Structure.762680.html (accessed 05:24, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.08 (Adapted Stein & Brown method) Melting Pt (deg C): 174.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-008 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 0.1262 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -7.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4179 Biowin2 (Non-Linear Model) : 0.0509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3669 (weeks-months) Biowin4 (Primary Survey Model) : 3.1827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0148 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0298 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): 0.000401 Pa (3.01E-006 mm Hg) Log Koa (Koawin est ): 12.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00748 Octanol/air (Koa) model: 0.542 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.374 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.4232 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.026E+004 Log Koc: 4.011 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 = 2.996 (BCF = 991.9) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 6.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.354E+006 hours (5.642E+004 days) Half-Life from Model Lake : 1.477E+007 hours (6.155E+005 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.00556 1.82 1000 Water 9.39 900 1000 Soil 76.8 1.8e+003 1000 Sediment 13.8 8.1e+003 0 Persistence Time: 2.01e+003 hr
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