Try beta.chemspider
4-(1-Azepanyl)-7-nitro-2,1,3-benzoxadiazole
c1cc(c2c(c1N3CCCCCC3)non2)[N+](=O)[O-]
InChI=1S/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
QXXDTEHNGZLGFT-UHFFFAOYSA-N
CSID:2113934, http://www.chemspider.com/Chemical-Structure.2113934.html (accessed 18:31, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.58 (Adapted Stein & Brown method) Melting Pt (deg C): 164.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-005 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): 1.08 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 376.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -7.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1124 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1952 (months ) Biowin4 (Primary Survey Model) : 3.0730 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2057 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3638 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 11.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.915 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4569 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.427 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5103 Log Koc: 3.708 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 = 2.800 (BCF = 631.1) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.963E+005 hours (2.485E+004 days) Half-Life from Model Lake : 6.506E+006 hours (2.711E+005 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00728 6.85 1000 Water 7.74 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.59 1.3e+004 0 Persistence Time: 3.03e+003 hr
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