Try beta.chemspider
(2,5-Dichlorophenyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone
c1cc(ccc1N2CCN(CC2)C(=O)c3cc(ccc3Cl)Cl)[N+](=O)[O-]
InChI=1S/C17H15Cl2N3O3/c18-12-1-6-16(19)15(11-12)17(23)21-9-7-20(8-10-21)13-2-4-14(5-3-13)22(24)25/h1-6,11H,7-10H2
WTCKZZYCEQMFSN-UHFFFAOYSA-N
CSID:2140821, http://www.chemspider.com/Chemical-Structure.2140821.html (accessed 14:31, Jun 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.49 (Adapted Stein & Brown method) Melting Pt (deg C): 211.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-010 (Modified Grain method) Subcooled liquid VP: 3E-008 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): 1.53 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0985 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4671 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4161 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9733 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): 4E-006 Pa (3E-008 mm Hg) Log Koa (Koawin est ): 15.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.75 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4698 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7468 Log Koc: 3.873 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 = 2.035 (BCF = 108.4) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.272E+010 hours (3.03E+009 days) Half-Life from Model Lake : 7.933E+011 hours (3.305E+010 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.18e-006 3.98 1000 Water 4.7 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.588 3.89e+004 0 Persistence Time: 7.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight