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- Double-bond stereo
1-Nitro-2-[(Z)-{2-[(Z)-(2-nitrophenyl)-NNO-azoxy]phenyl}-ONN-azoxy]benzene
c1cc(c(cc1)[N+](=O)[O-])/N=[N+](\[O-])/c2c(cccc2)/[N+](=N/c3c(cccc3)[N+](=O)[O-])/[O-]
InChI=1S/C18H12N6O6/c25-21(19-13-7-1-3-9-15(13)23(27)28)17-11-5-6-12-18(17)22(26)20-14-8-2-4-10-16(14)24(29)30/h1-12H/b21-19-,22-20-
WPFFKFBUVKEMCP-WRBBJXAJSA-N
CSID:4424974, http://www.chemspider.com/Chemical-Structure.4424974.html (accessed 07:04, Jul 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) = -3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 923.79 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-029 (Modified Grain method) Subcooled liquid VP: 3.43E-025 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): 6.678e+005 log Kow used: -3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.409E-035 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.32 (KowWin est) Log Kaw used: -24.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0579 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9532 (months ) Biowin4 (Primary Survey Model) : 3.0389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7945 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1749 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): 4.57E-023 Pa (3.43E-025 mm Hg) Log Koa (Koawin est ): 21.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E+016 Octanol/air (Koa) model: 4.23E+008 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 = 0.2242 E-12 cm3/molecule-sec Half-Life = 47.717 Days (12-hr day; 1.5E6 OH/cm3) 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 : 8.925E+004 Log Koc: 4.951 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: -3.32 (estimated) Volatilization from Water: Henry LC: 6.8E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.744E+023 hours (7.267E+021 days) Half-Life from Model Lake : 1.903E+024 hours (7.928E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.355 1.15e+003 1000 Water 49.9 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 0.0969 1.3e+004 0 Persistence Time: 1.12e+003 hr
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