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3,5-Dibromo-1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridinium
Cc1ccc(cc1[N+](=O)[O-])C(=O)C[n+]2cc(cc(c2)Br)Br
InChI=1S/C14H11Br2N2O3/c1-9-2-3-10(4-13(9)18(20)21)14(19)8-17-6-11(15)5-12(16)7-17/h2-7H,8H2,1H3/q+1
UCHTZIQOFSGPQN-UHFFFAOYSA-N
CSID:2364696, http://www.chemspider.com/Chemical-Structure.2364696.html (accessed 22:18, Apr 25, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.57 (Adapted Stein & Brown method) Melting Pt (deg C): 189.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-009 (Modified Grain method) Subcooled liquid VP: 5.04E-007 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): 0.1986 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -9.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0857 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7430 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7428 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1188 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6882 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): 6.72E-005 Pa (5.04E-007 mm Hg) Log Koa (Koawin est ): 13.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 9.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5631 E-12 cm3/molecule-sec Half-Life = 6.843 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 82.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9736 Log Koc: 3.988 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 = 1.800 (BCF = 63.12) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.644E+007 hours (3.601E+006 days) Half-Life from Model Lake : 9.429E+008 hours (3.929E+007 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 7.22e-005 164 1000 Water 3.73 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.41e+003 hr
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