N-[4-(1,3-Benzoxazol-2-yl)phenyl]-3-nitro-4-(1-piperidinyl)benzamide
c1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4ccc(c(c4)[N+](=O)[O-])N5CCCCC5
InChI=1S/C25H22N4O4/c30-24(18-10-13-21(22(16-18)29(31)32)28-14-4-1-5-15-28)26-19-11-8-17(9-12-19)25-27-20-6-2-3-7-23(20)33-25/h2-3,6-13,16H,1,4-5,14-15H2,(H,26,30)
SLLODAYPIAGEDM-UHFFFAOYSA-N
CSID:2236444, http://www.chemspider.com/Chemical-Structure.2236444.html (accessed 21:49, Apr 17, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 827.89 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-024 (Modified Grain method) Subcooled liquid VP: 6E-021 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): 2.278 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.997E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -26.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5413 Biowin2 (Non-Linear Model) : 0.0562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9101 (months ) Biowin4 (Primary Survey Model) : 3.1253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3857 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8941 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): 8E-019 Pa (6E-021 mm Hg) Log Koa (Koawin est ): 29.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E+012 Octanol/air (Koa) model: 6.28E+016 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 = 78.6755 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.631 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 : 8.876E+006 Log Koc: 6.948 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 = 1.876 (BCF = 75.13) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.14E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.762E+024 hours (2.401E+023 days) Half-Life from Model Lake : 6.285E+025 hours (2.619E+024 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 4.92e-007 3.26 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.8e+003 hr
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