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6-Nitro-3-[(4-phenyl-1-piperazinyl)carbonyl]-2H-chromen-2-one
c1ccc(cc1)N2CCN(CC2)C(=O)c3cc4cc(ccc4oc3=O)[N+](=O)[O-]
InChI=1S/C20H17N3O5/c24-19(22-10-8-21(9-11-22)15-4-2-1-3-5-15)17-13-14-12-16(23(26)27)6-7-18(14)28-20(17)25/h1-7,12-13H,8-11H2
GMVASQNJNBIEGP-UHFFFAOYSA-N
CSID:971556, http://www.chemspider.com/Chemical-Structure.971556.html (accessed 17:15, May 16, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.74 (Adapted Stein & Brown method) Melting Pt (deg C): 246.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 4E-010 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): 49.89 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 204.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.601E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -15.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5691 Biowin2 (Non-Linear Model) : 0.8115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0444 (months ) Biowin4 (Primary Survey Model) : 3.3433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0677 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9477 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): 5.33E-008 Pa (4E-010 mm Hg) Log Koa (Koawin est ): 17.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.2 Octanol/air (Koa) model: 4.31E+004 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 = 203.2247 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 6154 Log Koc: 3.789 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 = 0.675 (BCF = 4.734) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 8.6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+014 hours (5.525E+012 days) Half-Life from Model Lake : 1.447E+015 hours (6.027E+013 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.52e-007 1.15 1000 Water 27.9 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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