Try beta.chemspider
- Double-bond stereo
(E)-N-(5-Bromo-2-pyridinyl)-1-(5-nitro-2-furyl)methanimine
c1cc(ncc1Br)/N=C/c2ccc(o2)[N+](=O)[O-]
InChI=1S/C10H6BrN3O3/c11-7-1-3-9(12-5-7)13-6-8-2-4-10(17-8)14(15)16/h1-6H/b13-6+
PTOVGQYHUOJDGL-AWNIVKPZSA-N
CSID:2125488, http://www.chemspider.com/Chemical-Structure.2125488.html (accessed 06:04, Jun 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.71 (Adapted Stein & Brown method) Melting Pt (deg C): 144.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-006 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 86.46 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.190E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -8.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0366 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0251 (months ) Biowin4 (Primary Survey Model) : 3.1399 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1917 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8190 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): 0.00564 Pa (4.23E-005 mm Hg) Log Koa (Koawin est ): 10.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000532 Octanol/air (Koa) model: 0.00366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0189 Mackay model : 0.0408 Octanol/air (Koa) model: 0.226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2042 E-12 cm3/molecule-sec Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.109E+004 Log Koc: 4.324 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 = 0.910 (BCF = 8.12) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.987E+006 hours (2.078E+005 days) Half-Life from Model Lake : 5.441E+007 hours (2.267E+006 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00142 18.1 1000 Water 21.3 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight