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3-Nitro-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]-4-(1-piperidinyl)benzamide
c1ccc2c(c1)cc(c(=O)o2)c3ccc(cc3)NC(=O)c4ccc(c(c4)[N+](=O)[O-])N5CCCCC5
InChI=1S/C27H23N3O5/c31-26(20-10-13-23(24(17-20)30(33)34)29-14-4-1-5-15-29)28-21-11-8-18(9-12-21)22-16-19-6-2-3-7-25(19)35-27(22)32/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,28,31)
SABGXJTUJWJGTA-UHFFFAOYSA-N
CSID:2236470, http://www.chemspider.com/Chemical-Structure.2236470.html (accessed 14:49, May 14, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 868.26 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-026 (Modified Grain method) Subcooled liquid VP: 2.7E-022 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): 2.302 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -25.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7026 Biowin2 (Non-Linear Model) : 0.7059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9906 (months ) Biowin4 (Primary Survey Model) : 3.3153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1161 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7958 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): 3.6E-020 Pa (2.7E-022 mm Hg) Log Koa (Koawin est ): 28.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+013 Octanol/air (Koa) model: 6.58E+015 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 = 98.1490 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 1.329E+006 Log Koc: 6.124 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 = 1.717 (BCF = 52.17) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.26E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+024 hours (4.2E+022 days) Half-Life from Model Lake : 1.1E+025 hours (4.581E+023 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 6.56e-005 0.77 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.356 1.3e+004 0 Persistence Time: 2.73e+003 hr
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