Try beta.chemspider
2-Amino-1-(1,3-benzodioxol-5-yl)-N-sec-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCC(C)NC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc5c(c4)OCO5
InChI=1S/C22H21N5O3/c1-3-12(2)24-22(28)18-19-21(26-15-7-5-4-6-14(15)25-19)27(20(18)23)13-8-9-16-17(10-13)30-11-29-16/h4-10,12H,3,11,23H2,1-2H3,(H,24,28)
QKBXINTZHXKTBU-UHFFFAOYSA-N
CSID:2592110, http://www.chemspider.com/Chemical-Structure.2592110.html (accessed 01:46, May 3, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.30 (Adapted Stein & Brown method) Melting Pt (deg C): 286.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-015 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 1.124 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.384E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -23.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7957 Biowin2 (Non-Linear Model) : 0.9283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0022 (months ) Biowin4 (Primary Survey Model) : 3.5170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0519 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7406 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): 3.05E-010 Pa (2.29E-012 mm Hg) Log Koa (Koawin est ): 25.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+003 Octanol/air (Koa) model: 2.03E+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 = 251.2693 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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 : 6.184E+004 Log Koc: 4.791 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 = 1.377 (BCF = 23.84) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.48E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.946E+021 hours (3.311E+020 days) Half-Life from Model Lake : 8.668E+022 hours (3.612E+021 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 6.45e-013 1.02 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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