Try beta.chemspider
5,9,10-Trimethyl-5H-benzimidazo[1',2':1,5]pyrrolo[2,3-b]quinoxaline-6-carbonitrile
Cc1cc2c(cc1C)nc3c(n2)c(c4n3c5ccccc5n4C)C#N
InChI=1S/C20H15N5/c1-11-8-14-15(9-12(11)2)23-19-18(22-14)13(10-21)20-24(3)16-6-4-5-7-17(16)25(19)20/h4-9H,1-3H3
IKNLOVIIYYIFRD-UHFFFAOYSA-N
CSID:1734548, http://www.chemspider.com/Chemical-Structure.1734548.html (accessed 01:56, Apr 30, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.42 (Adapted Stein & Brown method) Melting Pt (deg C): 221.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-011 (Modified Grain method) Subcooled liquid VP: 8.83E-009 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): 0.272 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8037 Biowin2 (Non-Linear Model) : 0.8769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9933 (months ) Biowin4 (Primary Survey Model) : 2.8880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1364 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6345 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): 1.18E-006 Pa (8.83E-009 mm Hg) Log Koa (Koawin est ): 18.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55 Octanol/air (Koa) model: 7.74E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.7939 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.213 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.93E+004 Log Koc: 4.467 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 = 2.122 (BCF = 132.5) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.909E+013 hours (1.212E+012 days) Half-Life from Model Lake : 3.174E+014 hours (1.322E+013 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 2.56e-008 0.874 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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