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2-Amino-1-(4-butylphenyl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCc1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NCCCOC(C)C)N
InChI=1S/C27H33N5O2/c1-4-5-9-19-12-14-20(15-13-19)32-25(28)23(27(33)29-16-8-17-34-18(2)3)24-26(32)31-22-11-7-6-10-21(22)30-24/h6-7,10-15,18H,4-5,8-9,16-17,28H2,1-3H3,(H,29,33)
WZHRWMNBMNVAQV-UHFFFAOYSA-N
CSID:1516686, http://www.chemspider.com/Chemical-Structure.1516686.html (accessed 05:03, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.56 (Adapted Stein & Brown method) Melting Pt (deg C): 302.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-016 (Modified Grain method) Subcooled liquid VP: 2.64E-013 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): 0.01821 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.941E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -21.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3209 Biowin2 (Non-Linear Model) : 0.0232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2092 (months ) Biowin4 (Primary Survey Model) : 3.4725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4771 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7444 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): 3.52E-011 Pa (2.64E-013 mm Hg) Log Koa (Koawin est ): 26.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+004 Octanol/air (Koa) model: 2.82E+013 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 = 241.4122 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 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 : 6.887E+005 Log Koc: 5.838 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 = 2.674 (BCF = 472.2) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 5.1E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+020 hours (1.025E+019 days) Half-Life from Model Lake : 2.685E+021 hours (1.119E+020 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 1.77e-010 1.06 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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