2-Chloro-1-(2,4-dinitrobenzyl)-3,5-dinitrobenzene
Clc1c(cc(cc1Cc2ccc([N+]([O-])=O)cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O CopyCopied
InChI=1S/C13H7ClN4O8/c14-13-8(4-10(16(21)22)6-12(13)18(25)26)3-7-1-2-9(15(19)20)5-11(7)17(23)24/h1-2,4-6H,3H2 CopyCopied
AHXIJHUUQUIKLT-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.67 (Adapted Stein & Brown method) Melting Pt (deg C): 221.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-011 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 0.7015 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-014 atm-m3/mole Group Method: 3.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.905E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -11.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7825 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3937 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6282 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.1851 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0214 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): 9.17E-007 Pa (6.88E-009 mm Hg) Log Koa (Koawin est ): 15.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27 Octanol/air (Koa) model: 593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0205 E-12 cm3/molecule-sec Half-Life = 10.481 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.312E+005 Log Koc: 5.800 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 = 2.327 (BCF = 212.2) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 3.88E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.952E+009 hours (1.23E+008 days) Half-Life from Model Lake : 3.22E+010 hours (1.342E+009 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.000124 252 1000 Water 4.13 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.05e+003 hr
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