Try beta.chemspider
2-Amino-N-(2-methoxyphenyl)-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COCCCn1c(c(c2c1nc3ccccc3n2)C(=O)Nc4ccccc4OC)N
InChI=1S/C22H23N5O3/c1-29-13-7-12-27-20(23)18(22(28)26-16-10-5-6-11-17(16)30-2)19-21(27)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3,(H,26,28)
POMNPRVXFQGWKF-UHFFFAOYSA-N
CSID:1426140, http://www.chemspider.com/Chemical-Structure.1426140.html (accessed 02:06, Apr 24, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.55 (Adapted Stein & Brown method) Melting Pt (deg C): 281.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-015 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 10.45 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.329E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -20.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3155 Biowin2 (Non-Linear Model) : 0.0413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0472 (months ) Biowin4 (Primary Survey Model) : 3.4272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1137 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9335 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): 5.89E-010 Pa (4.42E-012 mm Hg) Log Koa (Koawin est ): 21.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E+003 Octanol/air (Koa) model: 2.18E+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 = 225.0858 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 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 : 3592 Log Koc: 3.555 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 = 0.493 (BCF = 3.112) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 9.77E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+019 hours (5.028E+017 days) Half-Life from Model Lake : 1.316E+020 hours (5.485E+018 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 3.54e-010 1.14 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight