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2,3-Dihydro-1,4-benzodioxin-6-yl{4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone
c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc(c(c4)N5CCCCC5)[N+](=O)[O-])OCCO2
InChI=1S/C24H28N4O5/c29-24(18-4-7-22-23(16-18)33-15-14-32-22)27-12-10-25(11-13-27)19-5-6-20(28(30)31)21(17-19)26-8-2-1-3-9-26/h4-7,16-17H,1-3,8-15H2
KXRAXNPUBYECRK-UHFFFAOYSA-N
CSID:2242247, http://www.chemspider.com/Chemical-Structure.2242247.html (accessed 09:38, Apr 28, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.87 (Adapted Stein & Brown method) Melting Pt (deg C): 257.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-013 (Modified Grain method) Subcooled liquid VP: 9.45E-011 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): 4.557 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.580E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -14.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6680 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6964 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6016 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4371 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): 1.26E-008 Pa (9.45E-011 mm Hg) Log Koa (Koawin est ): 16.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 238 Octanol/air (Koa) model: 2.13E+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 = 467.7702 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.463 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 2963 Log Koc: 3.472 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 = 1.201 (BCF = 15.9) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 8.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.497E+013 hours (6.237E+011 days) Half-Life from Model Lake : 1.633E+014 hours (6.804E+012 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 4.09e-006 0.497 1000 Water 12.7 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.59e+003 hr
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