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- Double-bond stereo
2-Phenyl-N-[(6Z)-pyrido[1,2-b][2,4]benzodiazepin-6(11H)-ylidene]-4-quinolinecarboxamide
c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)/N=C\4/c5ccccc5CN6C=CC=CC6=N4
InChI=1S/C29H20N4O/c34-29(24-18-26(20-10-2-1-3-11-20)30-25-15-7-6-14-23(24)25)32-28-22-13-5-4-12-21(22)19-33-17-9-8-16-27(33)31-28/h1-18H,19H2/b32-28-
OITOCPUTIHNPFX-BLCKFSMSSA-N
CSID:3322769, http://www.chemspider.com/Chemical-Structure.3322769.html (accessed 06:43, Jul 9, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.64 (Adapted Stein & Brown method) Melting Pt (deg C): 280.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-015 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 0.006591 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -15.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6659 Biowin2 (Non-Linear Model) : 0.1904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2477 (months ) Biowin4 (Primary Survey Model) : 3.2171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5143 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5832 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): 6.61E-010 Pa (4.96E-012 mm Hg) Log Koa (Koawin est ): 21.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E+003 Octanol/air (Koa) model: 8.47E+008 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 = 117.0965 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.096 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 1.452E+009 Log Koc: 9.162 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 = 4.182 (BCF = 1.519e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 1.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.928E+013 hours (3.303E+012 days) Half-Life from Model Lake : 8.649E+014 hours (3.604E+013 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 1.33e-005 2.06 1000 Water 1.77 1.44e+003 1000 Soil 46.2 2.88e+003 1000 Sediment 52 1.3e+004 0 Persistence Time: 5.69e+003 hr
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