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N-[2-(2,3-Dihydro-1H-benzimidazol-1-yl)ethyl]-7-nitro-2,1,3-benzoxadiazol-4-amine
c1ccc2c(c1)NCN2CCNc3ccc(c4c3non4)[N+](=O)[O-]
InChI=1S/C15H14N6O3/c22-21(23)13-6-5-11(14-15(13)19-24-18-14)16-7-8-20-9-17-10-3-1-2-4-12(10)20/h1-6,16-17H,7-9H2
NHCVEWHAMPXFOK-UHFFFAOYSA-N
CSID:4056077, http://www.chemspider.com/Chemical-Structure.4056077.html (accessed 22:42, Apr 28, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.67 (Adapted Stein & Brown method) Melting Pt (deg C): 209.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-010 (Modified Grain method) Subcooled liquid VP: 3.97E-008 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): 7.529 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.481E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -12.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3856 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7838 (months ) Biowin4 (Primary Survey Model) : 2.7638 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6786 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6491 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): 5.29E-006 Pa (3.97E-008 mm Hg) Log Koa (Koawin est ): 16.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.567 Octanol/air (Koa) model: 3.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.6990 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.632 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9857 Log Koc: 3.994 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 = 2.057 (BCF = 113.9) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 7.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.488E+011 hours (6.198E+009 days) Half-Life from Model Lake : 1.623E+012 hours (6.762E+010 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.09e-006 0.921 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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