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- Double-bond stereo
2-{(E)-[(2-Bromo-4-nitrophenyl)imino]methyl}-4-nitrophenol
c1cc(c(cc1[N+](=O)[O-])Br)/N=C/c2cc(ccc2O)[N+](=O)[O-]
InChI=1S/C13H8BrN3O5/c14-11-6-10(17(21)22)1-3-12(11)15-7-8-5-9(16(19)20)2-4-13(8)18/h1-7,18H/b15-7+
CNMBANXIFWLIKG-VIZOYTHASA-N
CSID:12551767, http://www.chemspider.com/Chemical-Structure.12551767.html (accessed 00:15, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.94 (Adapted Stein & Brown method) Melting Pt (deg C): 201.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-008 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): 3.273 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.268E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -11.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0314 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9713 (months ) Biowin4 (Primary Survey Model) : 2.9889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4817 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0508 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 15.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 2.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2100 E-12 cm3/molecule-sec Half-Life = 1.483 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.572E+004 Log Koc: 4.879 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 = 2.690 (BCF = 489.3) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 6.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.764E+010 hours (7.351E+008 days) Half-Life from Model Lake : 1.925E+011 hours (8.019E+009 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 2.1e-005 35.6 1000 Water 7.88 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.16 1.3e+004 0 Persistence Time: 3.05e+003 hr
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