Try beta.chemspider
3-Nitro-4-(1-piperazinyl)benzamide
c1cc(c(cc1C(=O)N)[N+](=O)[O-])N2CCNCC2
InChI=1S/C11H14N4O3/c12-11(16)8-1-2-9(10(7-8)15(17)18)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H2,12,16)
RBCKMJVVNSKJSK-UHFFFAOYSA-N
CSID:2181068, http://www.chemspider.com/Chemical-Structure.2181068.html (accessed 17:47, Apr 27, 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) = -2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.64 (Adapted Stein & Brown method) Melting Pt (deg C): 264.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 6.3E-014 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): 6.993e+004 log Kow used: -2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.997E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.09 (KowWin est) Log Kaw used: -24.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7866 Biowin2 (Non-Linear Model) : 0.7348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3593 (weeks-months) Biowin4 (Primary Survey Model) : 3.4459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1340 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8334 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): 8.4E-012 Pa (6.3E-014 mm Hg) Log Koa (Koawin est ): 22.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+005 Octanol/air (Koa) model: 9.62E+009 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 = 136.2989 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 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 : 522.7 Log Koc: 2.718 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: -2.09 (estimated) Volatilization from Water: Henry LC: 5.08E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+023 hours (7.612E+021 days) Half-Life from Model Lake : 1.993E+024 hours (8.304E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.84e-012 1.88 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight