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[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](2-methyl-5-phenyl-3-furyl)methanone
Cc1c(cc(o1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4[N+](=O)[O-])Cl
InChI=1S/C22H20ClN3O4/c1-15-18(14-21(30-15)16-5-3-2-4-6-16)22(27)25-11-9-24(10-12-25)19-8-7-17(23)13-20(19)26(28)29/h2-8,13-14H,9-12H2,1H3
MBXPUQWRDGAOTO-UHFFFAOYSA-N
CSID:2189290, http://www.chemspider.com/Chemical-Structure.2189290.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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.48 (Adapted Stein & Brown method) Melting Pt (deg C): 245.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-012 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 0.1039 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -11.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2450 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5200 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8134 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5001 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9155 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): 6.11E-008 Pa (4.58E-010 mm Hg) Log Koa (Koawin est ): 16.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.1 Octanol/air (Koa) model: 5.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0138 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.561E+005 Log Koc: 5.193 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 = 2.833 (BCF = 680.9) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.074E+010 hours (1.281E+009 days) Half-Life from Model Lake : 3.354E+011 hours (1.397E+010 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000195 2.82 1000 Water 3.49 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.6 3.89e+004 0 Persistence Time: 8.65e+003 hr
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