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2-Amino-1-benzyl-N-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccccc4
InChI=1S/C22H23N5O2/c1-29-13-7-12-24-22(28)18-19-21(26-17-11-6-5-10-16(17)25-19)27(20(18)23)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14,23H2,1H3,(H,24,28)
WRFMAKQYDZUZHG-UHFFFAOYSA-N
CSID:1479008, http://www.chemspider.com/Chemical-Structure.1479008.html (accessed 17:58, Apr 25, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.50 (Adapted Stein & Brown method) Melting Pt (deg C): 275.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-014 (Modified Grain method) Subcooled liquid VP: 9.18E-012 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): 6.042 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -19.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3193 Biowin2 (Non-Linear Model) : 0.0333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1627 (months ) Biowin4 (Primary Survey Model) : 3.3780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3092 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9165 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): 1.22E-009 Pa (9.18E-012 mm Hg) Log Koa (Koawin est ): 21.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+003 Octanol/air (Koa) model: 9.84E+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 = 227.8475 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 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 : 4.099E+004 Log Koc: 4.613 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 = 0.797 (BCF = 6.262) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 5.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.176E+018 hours (9.066E+016 days) Half-Life from Model Lake : 2.374E+019 hours (9.891E+017 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 7.44e-010 1.13 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
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