2-Methoxy-1,3,5-trinitrobenzene
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
FMXDVBRYDYFVGS-UHFFFAOYSA-N
CSID:11324, http://www.chemspider.com/Chemical-Structure.11324.html (accessed 08:59, Mar 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.20 (Adapted Stein & Brown method) Melting Pt (deg C): 128.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method) MP (exp database): 69 deg C Subcooled liquid VP: 2.96E-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): 522.1 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.55 mg/L Wat Sol (Exper. database match) = 200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-011 atm-m3/mole Group Method: 2.50E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.985E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -9.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1514 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0950 (months ) Biowin4 (Primary Survey Model) : 3.2489 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3619 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1015 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): 0.00395 Pa (2.96E-005 mm Hg) Log Koa (Koawin est ): 10.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00076 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0267 Mackay model : 0.0573 Octanol/air (Koa) model: 0.454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8307 E-12 cm3/molecule-sec Half-Life = 12.875 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 806.2 Log Koc: 2.906 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 = 0.476 (BCF = 2.991) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 2.5E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.652E+005 hours (1.522E+004 days) Half-Life from Model Lake : 3.984E+006 hours (1.66E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0227 309 1000 Water 34 1.44e+003 1000 Soil 65.9 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.5e+003 hr
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