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N-(4-Fluorobenzyl)-N-[(5-nitro-2-oxo-1(2H)-pyridinyl)methyl]cyclopropanaminium
[O-][N+](=O)C1=C/N(C(=O)/C=C1)C[NH+](Cc2ccc(F)cc2)C3CC3
InChI=1S/C16H16FN3O3/c17-13-3-1-12(2-4-13)9-18(14-5-6-14)11-19-10-15(20(22)23)7-8-16(19)21/h1-4,7-8,10,14H,5-6,9,11H2/p+1
XVPZCYBWKXNFHN-UHFFFAOYSA-O
CSID:7573658, http://www.chemspider.com/Chemical-Structure.7573658.html (accessed 06:12, May 9, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.92 (Adapted Stein & Brown method) Melting Pt (deg C): 189.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-009 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 499.8 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5958.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.335E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -10.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2086 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7820 (months ) Biowin4 (Primary Survey Model) : 3.3208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0757 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5909 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): 6.21E-005 Pa (4.66E-007 mm Hg) Log Koa (Koawin est ): 11.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0483 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.794 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.9877 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.081000 E-17 cm3/molecule-sec Half-Life = 14.148 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5295 Log Koc: 3.724 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 = 0.110 (BCF = 1.289) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 3.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+009 hours (1.207E+008 days) Half-Life from Model Lake : 3.16E+010 hours (1.317E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.29e-005 1.86 1000 Water 42.6 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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