Try beta.chemspider
1-(4-Bromo-2-nitrophenyl)piperidine
c1cc(c(cc1Br)[N+](=O)[O-])N2CCCCC2
InChI=1S/C11H13BrN2O2/c12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
MOAYDALUWCNSSG-UHFFFAOYSA-N
CSID:200939, http://www.chemspider.com/Chemical-Structure.200939.html (accessed 01:12, Jul 7, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.99 (Adapted Stein & Brown method) Melting Pt (deg C): 129.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-005 (Modified Grain method) Subcooled liquid VP: 0.000112 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): 1.462 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.566E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -3.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0088 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0087 (months ) Biowin4 (Primary Survey Model) : 2.8865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1185 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3392 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): 0.0149 Pa (0.000112 mm Hg) Log Koa (Koawin est ): 8.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000201 Octanol/air (Koa) model: 3.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0072 Mackay model : 0.0158 Octanol/air (Koa) model: 0.00274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8570 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1124 Log Koc: 3.051 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 = 2.564 (BCF = 366.6) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 3.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 326.9 hours (13.62 days) Half-Life from Model Lake : 3708 hours (154.5 days) Removal In Wastewater Treatment: Total removal: 42.12 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.61 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.208 8.32 1000 Water 12.6 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 6.75 1.3e+004 0 Persistence Time: 1.73e+003 hr
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