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1-(4-Acetamidophenyl)-2-amino-N-cyclopentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(=O)Nc1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NC5CCCC5)N
InChI=1S/C24H24N6O2/c1-14(31)26-16-10-12-17(13-11-16)30-22(25)20(24(32)27-15-6-2-3-7-15)21-23(30)29-19-9-5-4-8-18(19)28-21/h4-5,8-13,15H,2-3,6-7,25H2,1H3,(H,26,31)(H,27,32)
VYKLUJYOJVCWBB-UHFFFAOYSA-N
CSID:1450311, http://www.chemspider.com/Chemical-Structure.1450311.html (accessed 10:56, May 11, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.03 (Adapted Stein & Brown method) Melting Pt (deg C): 330.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-018 (Modified Grain method) Subcooled liquid VP: 6.22E-015 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): 2.438 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.949E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -23.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7301 Biowin2 (Non-Linear Model) : 0.5986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0089 (months ) Biowin4 (Primary Survey Model) : 3.5320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3096 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8611 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): 8.29E-013 Pa (6.22E-015 mm Hg) Log Koa (Koawin est ): 25.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+006 Octanol/air (Koa) model: 5.86E+012 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 = 225.7912 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 1.968E+004 Log Koc: 4.294 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 = 0.933 (BCF = 8.577) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.35E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.978E+021 hours (3.741E+020 days) Half-Life from Model Lake : 9.794E+022 hours (4.081E+021 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 3.64e-010 1.14 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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