Try beta.chemspider
2-[3-(9-Methoxy-6H-indolo[2,3-b]quinoxalin-6-yl)propyl]-1H-isoindole-1,3(2H)-dione
COc1ccc2c(c1)c3c(n2CCCN4C(=O)c5ccccc5C4=O)nc6ccccc6n3
InChI=1S/C26H20N4O3/c1-33-16-11-12-22-19(15-16)23-24(28-21-10-5-4-9-20(21)27-23)29(22)13-6-14-30-25(31)17-7-2-3-8-18(17)26(30)32/h2-5,7-12,15H,6,13-14H2,1H3
CXCXCHJWBDCLQW-UHFFFAOYSA-N
CSID:1504289, http://www.chemspider.com/Chemical-Structure.1504289.html (accessed 13:49, Apr 27, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.65 (Adapted Stein & Brown method) Melting Pt (deg C): 305.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-016 (Modified Grain method) Subcooled liquid VP: 1.71E-013 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): 0.002523 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -15.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4664 Biowin2 (Non-Linear Model) : 0.0405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9217 (months ) Biowin4 (Primary Survey Model) : 3.0071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2369 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1121 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): 2.28E-011 Pa (1.71E-013 mm Hg) Log Koa (Koawin est ): 20.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 2.25E+008 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 = 148.6756 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.863 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 : 1.507E+004 Log Koc: 4.178 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 = 3.580 (BCF = 3799) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 9.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.264E+014 hours (5.265E+012 days) Half-Life from Model Lake : 1.378E+015 hours (5.744E+013 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00036 1.73 1000 Water 3.83 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 36.7 1.3e+004 0 Persistence Time: 4.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight