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4-(4-Benzyl-1-piperazinyl)-5-nitrophthalonitrile
c1ccc(cc1)CN2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C#N)C#N
InChI=1S/C19H17N5O2/c20-12-16-10-18(19(24(25)26)11-17(16)13-21)23-8-6-22(7-9-23)14-15-4-2-1-3-5-15/h1-5,10-11H,6-9,14H2
DDJGAEXFQXVESH-UHFFFAOYSA-N
CSID:2172310, http://www.chemspider.com/Chemical-Structure.2172310.html (accessed 20:08, Jul 6, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.78 (Adapted Stein & Brown method) Melting Pt (deg C): 293.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-019 (Modified Grain method) Subcooled liquid VP: 7.09E-016 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): 2.488e+004 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -23.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9133 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7769 (months ) Biowin4 (Primary Survey Model) : 2.6436 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2792 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6885 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): 9.45E-014 Pa (7.09E-016 mm Hg) Log Koa (Koawin est ): 23.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E+007 Octanol/air (Koa) model: 4.36E+010 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 = 122.9916 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 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 : 1.63E+005 Log Koc: 5.212 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 = 0.500 (BCF = 3.162) log Kow used: 0.17 (estimated) Volatilization from Water: Henry LC: 2.04E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.357E+021 hours (2.232E+020 days) Half-Life from Model Lake : 5.844E+022 hours (2.435E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.38e-009 2.09 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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