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2-(2-Cyanophenoxy)-5-nitrobenzonitrile
c1ccc(c(c1)C#N)Oc2ccc(cc2C#N)[N+](=O)[O-]
InChI=1S/C14H7N3O3/c15-8-10-3-1-2-4-13(10)20-14-6-5-12(17(18)19)7-11(14)9-16/h1-7H
LXZPKJXKIRDUAX-UHFFFAOYSA-N
CSID:1562603, http://www.chemspider.com/Chemical-Structure.1562603.html (accessed 00:58, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.96 (Adapted Stein & Brown method) Melting Pt (deg C): 180.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-006 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): 66.39 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-011 atm-m3/mole Group Method: 1.62E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.724E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -8.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0621 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2206 (months ) Biowin4 (Primary Survey Model) : 3.3034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1316 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1320 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 10.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 0.0182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.593 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5808 E-12 cm3/molecule-sec Half-Life = 18.415 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5730 Log Koc: 3.758 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 = 0.933 (BCF = 8.58) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.62E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.886E+006 hours (2.452E+005 days) Half-Life from Model Lake : 6.421E+007 hours (2.675E+006 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00196 442 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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