Try beta.chemspider
N-(4-Chloro-2-nitrophenyl)-5-nitro-2-furamide
c1cc(c(cc1Cl)[N+](=O)[O-])NC(=O)c2ccc(o2)[N+](=O)[O-]
InChI=1S/C11H6ClN3O6/c12-6-1-2-7(8(5-6)14(17)18)13-11(16)9-3-4-10(21-9)15(19)20/h1-5H,(H,13,16)
XHBTVBREVNIDMM-UHFFFAOYSA-N
CSID:2559091, http://www.chemspider.com/Chemical-Structure.2559091.html (accessed 07:03, Jun 13, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.40 (Adapted Stein & Brown method) Melting Pt (deg C): 207.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-010 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 50.57 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.125E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -10.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0168 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9105 (months ) Biowin4 (Primary Survey Model) : 3.2214 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4163 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0393 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): 7.19E-006 Pa (5.39E-008 mm Hg) Log Koa (Koawin est ): 13.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 3.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6790 E-12 cm3/molecule-sec Half-Life = 2.907 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 432.9 Log Koc: 2.636 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 = 1.038 (BCF = 10.9) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 3.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+009 hours (1.398E+008 days) Half-Life from Model Lake : 3.661E+010 hours (1.525E+009 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 4.59e-005 69.8 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight