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- Double-bond stereo
(1E)-1-Nitro-1-tridecene
CCCCCCCCCCC/C=C/[N+](=O)[O-]
InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3/b13-12+
FQVYCQNAJYLLDY-OUKQBFOZSA-N
CSID:4731778, http://www.chemspider.com/Chemical-Structure.4731778.html (accessed 01:30, May 3, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.65 (Adapted Stein & Brown method) Melting Pt (deg C): 199.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-011 (Modified Grain method) Subcooled liquid VP: 1.36E-009 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): 10.35 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.719E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7473 Biowin2 (Non-Linear Model) : 0.8334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9929 (weeks ) Biowin4 (Primary Survey Model) : 3.7873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5305 Biowin6 (MITI Non-Linear Model): 0.6364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1139 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 14.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 64.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6093 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.1693 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.460 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.273E+004 Log Koc: 4.631 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 = 1.435 (BCF = 27.24) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.117E+008 hours (3.382E+007 days) Half-Life from Model Lake : 8.855E+009 hours (3.69E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.0153 4.85 1000 Water 15.8 360 1000 Soil 81.8 720 1000 Sediment 2.35 3.24e+003 0 Persistence Time: 782 hr
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