Try beta.chemspider
- Double-bond stereo
(E)-N,N-Dimethyl-2-(4-nitro-1-oxido-3-pyridinyl)ethenamine
[O-][N+](=O)c1cc[n+]([O-])cc1\C=C\N(C)C
InChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3/b5-3+
FGBBTNYRURUPDI-HWKANZROSA-N
CSID:9519755, http://www.chemspider.com/Chemical-Structure.9519755.html (accessed 09:55, Apr 26, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.57 (Adapted Stein & Brown method) Melting Pt (deg C): 125.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-006 (Modified Grain method) Subcooled liquid VP: 5.46E-005 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): 1.148e+005 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.308E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1372 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3102 (weeks-months) Biowin4 (Primary Survey Model) : 3.1481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1478 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0453 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): 0.00728 Pa (5.46E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000412 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.0319 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5531 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.1131 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.198 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2202 Log Koc: 3.343 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: 0.17 (estimated) Volatilization from Water: Henry LC: 1.31E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.488E+007 hours (2.704E+006 days) Half-Life from Model Lake : 7.078E+008 hours (2.949E+007 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 0.000184 2.28 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 985 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight