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N-[4-(4-Benzoyl-1-piperazinyl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccc(c(c2)Cl)N3CCN(CC3)C(=O)c4ccccc4
InChI=1S/C25H23ClN4O4/c1-17-7-8-19(15-23(17)30(33)34)24(31)27-20-9-10-22(21(26)16-20)28-11-13-29(14-12-28)25(32)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,27,31)
YHPVGYUVSZJFIS-UHFFFAOYSA-N
CSID:1561853, http://www.chemspider.com/Chemical-Structure.1561853.html (accessed 15:23, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.38 (Adapted Stein & Brown method) Melting Pt (deg C): 298.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-016 (Modified Grain method) Subcooled liquid VP: 4.64E-013 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): 0.1111 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.360E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -15.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4299 Biowin2 (Non-Linear Model) : 0.0584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3485 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5149 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6742 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): 6.19E-011 Pa (4.64E-013 mm Hg) Log Koa (Koawin est ): 19.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E+004 Octanol/air (Koa) model: 1.03E+007 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 = 70.6659 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.816 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 : 1.001E+005 Log Koc: 5.000 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 = 2.504 (BCF = 319.5) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 8.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+014 hours (6.333E+012 days) Half-Life from Model Lake : 1.658E+015 hours (6.909E+013 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 5.97e-005 3.63 1000 Water 3.9 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.54 3.89e+004 0 Persistence Time: 8.24e+003 hr
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