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2-Amino-N-sec-butyl-1-(3-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCC(C)NC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc(c(c4)Cl)OC
InChI=1S/C22H22ClN5O2/c1-4-12(2)25-22(29)18-19-21(27-16-8-6-5-7-15(16)26-19)28(20(18)24)13-9-10-17(30-3)14(23)11-13/h5-12H,4,24H2,1-3H3,(H,25,29)
XSWYYDVEXCCWLV-UHFFFAOYSA-N
CSID:4297639, http://www.chemspider.com/Chemical-Structure.4297639.html (accessed 08:00, May 10, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.24 (Adapted Stein & Brown method) Melting Pt (deg C): 284.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-015 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.2274 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.713E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -21.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4716 Biowin2 (Non-Linear Model) : 0.1199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8085 (months ) Biowin4 (Primary Survey Model) : 3.2450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3211 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2805 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): 3.92E-010 Pa (2.94E-012 mm Hg) Log Koa (Koawin est ): 25.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+003 Octanol/air (Koa) model: 2.47E+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 = 222.0818 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 2.336E+005 Log Koc: 5.369 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 = 1.888 (BCF = 77.29) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 5.57E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.164E+020 hours (9.017E+018 days) Half-Life from Model Lake : 2.361E+021 hours (9.837E+019 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 1.69e-011 1.16 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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