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[4-(2-Chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
OWXBJAPOSQSWAO-UHFFFAOYSA-N
CSID:2139263, http://www.chemspider.com/Chemical-Structure.2139263.html (accessed 07:44, Apr 23, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.92 (Adapted Stein & Brown method) Melting Pt (deg C): 247.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.9788 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -15.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2445 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5178 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5113 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8201 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): 4.41E-008 Pa (3.31E-010 mm Hg) Log Koa (Koawin est ): 18.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68 Octanol/air (Koa) model: 8.75E+005 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 = 63.7596 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.013 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 : 1.594E+005 Log Koc: 5.202 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 = 1.949 (BCF = 88.93) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 1.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.4E+013 hours (2.667E+012 days) Half-Life from Model Lake : 6.982E+014 hours (2.909E+013 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 1.54e-007 4.03 1000 Water 4.96 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.456 3.89e+004 0 Persistence Time: 7.49e+003 hr
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