11-Ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one
CCN1c2cc(ccc2N(C(=O)c3c1nccc3)C)[N+](=O)[O-]
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
YCFJZPGDTZVVSM-UHFFFAOYSA-N
CSID:394224, http://www.chemspider.com/Chemical-Structure.394224.html (accessed 00:53, Oct 3, 2023)
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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.61 (Adapted Stein & Brown method) Melting Pt (deg C): 197.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-009 (Modified Grain method) Subcooled liquid VP: 1.69E-007 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): 0.9484 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 448.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -12.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1508 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8472 (months ) Biowin4 (Primary Survey Model) : 3.2077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2551 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0854 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 15.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 2.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4612 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2350 Log Koc: 3.371 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 = 1.664 (BCF = 46.15) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 3.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.251E+011 hours (1.355E+010 days) Half-Life from Model Lake : 3.547E+012 hours (1.478E+011 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 1.23e-007 6.19 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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