Try beta.chemspider
6-Isopropyl-9-methyl-6H-indolo[2,3-b]quinoxaline
Cc1ccc2c(c1)c3c(n2C(C)C)nc4ccccc4n3
InChI=1S/C18H17N3/c1-11(2)21-16-9-8-12(3)10-13(16)17-18(21)20-15-7-5-4-6-14(15)19-17/h4-11H,1-3H3
PMMXKXAMFPFJSQ-UHFFFAOYSA-N
CSID:1550049, http://www.chemspider.com/Chemical-Structure.1550049.html (accessed 01:43, Jul 4, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.69 (Adapted Stein & Brown method) Melting Pt (deg C): 176.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-008 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 0.0414 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.435E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -7.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4659 Biowin2 (Non-Linear Model) : 0.0726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2610 (weeks-months) Biowin4 (Primary Survey Model) : 3.0939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1427 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6035 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 12.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.5825 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+004 Log Koc: 4.153 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 = 3.361 (BCF = 2298) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 7.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+006 hours (5.244E+004 days) Half-Life from Model Lake : 1.373E+007 hours (5.72E+005 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00538 1.5 1000 Water 7.04 900 1000 Soil 64.5 1.8e+003 1000 Sediment 28.5 8.1e+003 0 Persistence Time: 2.34e+003 hr
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