Try beta.chemspider
1-Nitro-1-(2,4,6-trinitrophenyl)methanamine
c1c(cc(c(c1[N+](=O)[O-])C(N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C7H5N5O8/c8-7(12(19)20)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2,7H,8H2
XYBYNGHXDGZCCQ-UHFFFAOYSA-N
CSID:16739370, http://www.chemspider.com/Chemical-Structure.16739370.html (accessed 19:05, May 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) = -0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.60 (Adapted Stein & Brown method) Melting Pt (deg C): 168.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 6.69E-007 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): 1.383e+005 log Kow used: -0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Dinitrobenzenes Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.42 (KowWin est) Log Kaw used: -15.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1504 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0803 (months ) Biowin4 (Primary Survey Model) : 3.1516 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6649 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2134 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): 8.92E-005 Pa (6.69E-007 mm Hg) Log Koa (Koawin est ): 14.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0336 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.548 Mackay model : 0.729 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1316 E-12 cm3/molecule-sec Half-Life = 81.298 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.281E+004 Log Koc: 4.108 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: -0.42 (estimated) Volatilization from Water: Henry LC: 2.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.615E+013 hours (1.923E+012 days) Half-Life from Model Lake : 5.034E+014 hours (2.098E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.37e-010 1.95e+003 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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