N-[2-(Dimethylnitroryl)ethyl]-N-(4-methoxybenzyl)-2-pyridinamine
C[N+](C)(CCN(Cc1ccc(cc1)OC)c2ccccn2)[O-]
InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
IQDUZGGMNVZTAI-UHFFFAOYSA-N
CSID:112904, http://www.chemspider.com/Chemical-Structure.112904.html (accessed 02:14, Mar 29, 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) = -0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.77 (Adapted Stein & Brown method) Melting Pt (deg C): 250.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-015 (Modified Grain method) Subcooled liquid VP: 5.5E-013 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): 1.945e+004 log Kow used: -0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 390.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.928E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.25 (KowWin est) Log Kaw used: -20.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3757 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0038 (months ) Biowin4 (Primary Survey Model) : 3.1818 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0097 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8149 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): 7.33E-011 Pa (5.5E-013 mm Hg) Log Koa (Koawin est ): 20.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E+004 Octanol/air (Koa) model: 9.18E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4221 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+004 Log Koc: 4.153 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 = 0.500 (BCF = 3.162) log Kow used: -0.25 (estimated) Volatilization from Water: Henry LC: 3.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.767E+019 hours (1.153E+018 days) Half-Life from Model Lake : 3.018E+020 hours (1.258E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.17e-009 2.94 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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