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1-(4,5-Dibromo-2-nitrophenyl)pyrrolidine
c1c(c(cc(c1Br)Br)[N+](=O)[O-])N2CCCC2
InChI=1S/C10H10Br2N2O2/c11-7-5-9(13-3-1-2-4-13)10(14(15)16)6-8(7)12/h5-6H,1-4H2
IZTYKNXWCSVKQM-UHFFFAOYSA-N
CSID:257502, http://www.chemspider.com/Chemical-Structure.257502.html (accessed 13:36, May 22, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.02 (Adapted Stein & Brown method) Melting Pt (deg C): 151.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-006 (Modified Grain method) Subcooled liquid VP: 4.16E-005 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): 0.2761 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.603E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -4.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1501 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7293 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6394 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1727 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1237 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): 0.00555 Pa (4.16E-005 mm Hg) Log Koa (Koawin est ): 9.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000541 Octanol/air (Koa) model: 0.000287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0192 Mackay model : 0.0415 Octanol/air (Koa) model: 0.0225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7890 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.831 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1008 Log Koc: 3.003 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 = 2.871 (BCF = 743.6) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 9.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1203 hours (50.12 days) Half-Life from Model Lake : 1.328E+004 hours (553.3 days) Removal In Wastewater Treatment: Total removal: 63.15 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.56 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.1 13.7 1000 Water 5.26 4.32e+003 1000 Soil 83.4 8.64e+003 1000 Sediment 11.2 3.89e+004 0 Persistence Time: 5.18e+003 hr
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