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{[5-(3-Nitrophenyl)-2-furyl]methylene}malononitrile
c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C(C#N)C#N
InChI=1S/C14H7N3O3/c15-8-10(9-16)6-13-4-5-14(20-13)11-2-1-3-12(7-11)17(18)19/h1-7H
PINYKTPHYJLDDU-UHFFFAOYSA-N
CSID:710690, http://www.chemspider.com/Chemical-Structure.710690.html (accessed 01:23, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.20 (Adapted Stein & Brown method) Melting Pt (deg C): 191.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-009 (Modified Grain method) Subcooled liquid VP: 2.74E-007 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): 10.32 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 360.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.671E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9302 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2787 (weeks-months) Biowin4 (Primary Survey Model) : 3.2263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0657 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0241 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): 3.65E-005 Pa (2.74E-007 mm Hg) Log Koa (Koawin est ): 12.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0821 Octanol/air (Koa) model: 1.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.748 Mackay model : 0.868 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2572 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005250 E-17 cm3/molecule-sec Half-Life = 218.285 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.468E+004 Log Koc: 4.392 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 = 1.662 (BCF = 45.96) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+008 hours (9.573E+006 days) Half-Life from Model Lake : 2.506E+009 hours (1.044E+008 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.000162 5 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.79e+003 hr
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