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(Trinitromethyl)benzene
O=[N+]([O-])C([N+]([O-])=O)([N+]([O-])=O)c1ccccc1
InChI=1S/C7H5N3O6/c11-8(12)7(9(13)14,10(15)16)6-4-2-1-3-5-6/h1-5H
SKTNWWUXBOTNOG-UHFFFAOYSA-N
CSID:10448379, http://www.chemspider.com/Chemical-Structure.10448379.html (accessed 00:46, Apr 27, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.80 (Adapted Stein & Brown method) Melting Pt (deg C): 77.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000961 (Modified Grain method) Subcooled liquid VP: 0.00301 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): 4569 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2286.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.286E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -10.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5836 Biowin2 (Non-Linear Model) : 0.4649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5071 (weeks-months) Biowin4 (Primary Survey Model) : 3.3715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1451 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2429 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): 0.401 Pa (0.00301 mm Hg) Log Koa (Koawin est ): 10.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E-006 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00027 Mackay model : 0.000598 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6858 E-12 cm3/molecule-sec Half-Life = 2.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000434 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2058 Log Koc: 3.314 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 = 0.500 (BCF = 3.162) log Kow used: 0.53 (estimated) Volatilization from Water: Henry LC: 1.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.949E+008 hours (3.312E+007 days) Half-Life from Model Lake : 8.672E+009 hours (3.613E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.51e-005 54.8 1000 Water 44.2 900 1000 Soil 55.7 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1e+003 hr
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