Try beta.chemspider
- Double-bond stereo
2-Amino-1-[(E)-(3,4-dimethoxybenzylidene)amino]-N-isobutyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(C)CNC(=O)c1c2c(nc3ccccc3n2)n(c1N)/N=C/c4ccc(c(c4)OC)OC
InChI=1S/C24H26N6O3/c1-14(2)12-26-24(31)20-21-23(29-17-8-6-5-7-16(17)28-21)30(22(20)25)27-13-15-9-10-18(32-3)19(11-15)33-4/h5-11,13-14H,12,25H2,1-4H3,(H,26,31)/b27-13+
PBMBTASSGKQDMX-UVHMKAGCSA-N
CSID:5271378, http://www.chemspider.com/Chemical-Structure.5271378.html (accessed 15:58, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.55 (Adapted Stein & Brown method) Melting Pt (deg C): 296.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-016 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 4.092 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.968E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -21.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7752 Biowin2 (Non-Linear Model) : 0.8754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9070 (months ) Biowin4 (Primary Survey Model) : 3.4548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2087 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7467 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): 7.83E-011 Pa (5.87E-013 mm Hg) Log Koa (Koawin est ): 23.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+004 Octanol/air (Koa) model: 3.75E+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 = 260.6607 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.545 Min 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 : 3.266E+005 Log Koc: 5.514 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 = 0.628 (BCF = 4.25) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 8.59E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.44E+020 hours (6.001E+018 days) Half-Life from Model Lake : 1.571E+021 hours (6.547E+019 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 2.37e-010 0.985 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight