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2-Amino-1-(4-methoxybenzyl)-N-octyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCCCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccc(cc4)OC
InChI=1S/C27H33N5O2/c1-3-4-5-6-7-10-17-29-27(33)23-24-26(31-22-12-9-8-11-21(22)30-24)32(25(23)28)18-19-13-15-20(34-2)16-14-19/h8-9,11-16H,3-7,10,17-18,28H2,1-2H3,(H,29,33)
DZJACHQWTIKBNS-UHFFFAOYSA-N
CSID:1426723, http://www.chemspider.com/Chemical-Structure.1426723.html (accessed 04:29, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.52 (Adapted Stein & Brown method) Melting Pt (deg C): 302.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-016 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 0.003332 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.811E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -18.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7455 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.6279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1342 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8973 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): 3.53E-011 Pa (2.65E-013 mm Hg) Log Koa (Koawin est ): 23.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E+004 Octanol/air (Koa) model: 9.62E+010 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 = 246.5538 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 3.365E+006 Log Koc: 6.527 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 = 2.339 (BCF = 218.4) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+017 hours (4.712E+015 days) Half-Life from Model Lake : 1.234E+018 hours (5.14E+016 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 3.03e-007 1.04 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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