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2-Amino-1-(3-methylbutyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(C)CCn1c(c(c2c1nc3ccccc3n2)C(=O)NC(C)CCc4ccccc4)N
InChI=1S/C26H31N5O/c1-17(2)15-16-31-24(27)22(23-25(31)30-21-12-8-7-11-20(21)29-23)26(32)28-18(3)13-14-19-9-5-4-6-10-19/h4-12,17-18H,13-16,27H2,1-3H3,(H,28,32)
MMYAEEMHUNYQQT-UHFFFAOYSA-N
CSID:3026596, http://www.chemspider.com/Chemical-Structure.3026596.html (accessed 10:40, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.87 (Adapted Stein & Brown method) Melting Pt (deg C): 284.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-015 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 0.008064 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.460E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -17.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7022 Biowin2 (Non-Linear Model) : 0.5173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0079 (months ) Biowin4 (Primary Survey Model) : 3.2614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5305 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2645 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): 3.55E-010 Pa (2.66E-012 mm Hg) Log Koa (Koawin est ): 22.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+003 Octanol/air (Koa) model: 3.37E+009 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 = 228.1403 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 : 3.479E+006 Log Koc: 6.541 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 = 3.164 (BCF = 1458) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.489E+015 hours (2.704E+014 days) Half-Life from Model Lake : 7.079E+016 hours (2.95E+015 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 4.98e-007 1.13 1000 Water 6.08 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.53e+003 hr
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