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2-Amino-N-butyl-1-[(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)N=Cc4ccc(cc4)C(C)C
InChI=1S/C25H28N6O/c1-4-5-14-27-25(32)21-22-24(30-20-9-7-6-8-19(20)29-22)31(23(21)26)28-15-17-10-12-18(13-11-17)16(2)3/h6-13,15-16H,4-5,14,26H2,1-3H3,(H,27,32)
WPZRKEXFIOTGJQ-UHFFFAOYSA-N
CSID:1449610, http://www.chemspider.com/Chemical-Structure.1449610.html (accessed 04:27, Jun 1, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.05 (Adapted Stein & Brown method) Melting Pt (deg C): 290.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-015 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.1305 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.092E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -18.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6830 Biowin2 (Non-Linear Model) : 0.5321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3981 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2998 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): 1.68E-010 Pa (1.26E-012 mm Hg) Log Koa (Koawin est ): 22.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+004 Octanol/air (Koa) model: 5.13E+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 = 222.7206 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 3.721E+006 Log Koc: 6.571 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 = 2.079 (BCF = 120.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 4.77E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.541E+017 hours (1.059E+016 days) Half-Life from Model Lake : 2.772E+018 hours (1.155E+017 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 5.3e-008 1.15 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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