Try beta.chemspider
2,5-Bis(2,4,6-trinitrophenyl)-1,3,4-oxadiazole
C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C14H4N8O13/c23-17(24)5-1-7(19(27)28)11(8(2-5)20(29)30)13-15-16-14(35-13)12-9(21(31)32)3-6(18(25)26)4-10(12)22(33)34/h1-4H
WHHNFHDJLGLCHO-UHFFFAOYSA-N
CSID:10582181, http://www.chemspider.com/Chemical-Structure.10582181.html (accessed 02:02, Apr 26, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.13 (Adapted Stein & Brown method) Melting Pt (deg C): 321.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-018 (Modified Grain method) Subcooled liquid VP: 2.02E-014 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): 22.24 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.627E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -20.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3170 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0939 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4873 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.8449 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8300 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): 2.69E-012 Pa (2.02E-014 mm Hg) Log Koa (Koawin est ): 21.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+006 Octanol/air (Koa) model: 2.21E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0019 E-12 cm3/molecule-sec Half-Life = 2.673 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.192E+007 Log Koc: 7.076 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 = 0.353 (BCF = 2.253) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 6.37E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+019 hours (8.497E+017 days) Half-Life from Model Lake : 2.225E+020 hours (9.269E+018 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.19e-008 64.2 1000 Water 40.5 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 0.099 3.89e+004 0 Persistence Time: 1.93e+003 hr
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