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- Double-bond stereo
2,6-Dibromo-4-{(E)-[(2,4-dinitrophenoxy)imino]methyl}phenol
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O/N=C/c2cc(c(c(c2)Br)O)Br
InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+
XTFNPKDYCLFGPV-OMCISZLKSA-N
CSID:10468811, http://www.chemspider.com/Chemical-Structure.10468811.html (accessed 05:02, Apr 29, 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) = 3.55 Log Kow (Exper. database match) = 3.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.70 (Adapted Stein & Brown method) Melting Pt (deg C): 221.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-011 (Modified Grain method) MP (exp database): 196.5 deg C Subcooled liquid VP: 1.09E-009 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): 2.987 log Kow used: 3.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1693 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Dinitrobenzenes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.473E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (exp database) Log Kaw used: -12.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1869 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6256 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6985 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6055 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0446 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 15.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 1.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6779 E-12 cm3/molecule-sec Half-Life = 2.908 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.309E+005 Log Koc: 5.363 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 = 1.441 (BCF = 27.61) log Kow used: 3.30 (expkow database) Volatilization from Water: Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+011 hours (4.805E+009 days) Half-Life from Model Lake : 1.258E+012 hours (5.242E+010 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 1.24e-005 69.8 1000 Water 5.38 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.336 3.89e+004 0 Persistence Time: 7.23e+003 hr
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