Try beta.chemspider
- Double-bond stereo
1,1'-[(E)-1,2-Ethenediyl]bis(2,3,4-trinitrobenzene)
O=[N+]([O-])c1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)/C=C/c2ccc([N+]([O-])=O)c([N+]([O-])=O)c2[N+]([O-])=O
InChI=1S/C14H6N6O12/c21-15(22)9-5-3-7(11(17(25)26)13(9)19(29)30)1-2-8-4-6-10(16(23)24)14(20(31)32)12(8)18(27)28/h1-6H/b2-1+
LQXXGLZCVKSCEV-OWOJBTEDSA-N
CSID:10760172, http://www.chemspider.com/Chemical-Structure.10760172.html (accessed 21:39, Apr 25, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 790.71 (Adapted Stein & Brown method) Melting Pt (deg C): 348.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-023 (Modified Grain method) Subcooled liquid VP: 1.02E-019 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): 53.08 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.079247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -26.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9925 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3540 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6548 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.5323 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2007 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): 1.36E-017 Pa (1.02E-019 mm Hg) Log Koa (Koawin est ): 27.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+011 Octanol/air (Koa) model: 7.91E+014 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 = 56.4068 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.0068 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.275 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.117E+006 Log Koc: 6.494 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 = 0.247 (BCF = 1.766) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.29E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.641E+024 hours (4.017E+023 days) Half-Life from Model Lake : 1.052E+026 hours (4.382E+024 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.65e-008 1.48 1000 Water 43.4 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.82e+003 hr
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