- Double-bond stereo
(2E,4E)-2,4-Hexadienenitrile
C/C=C/C=C/C#N
InChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-5H,1H3/b3-2+,5-4+
NYKHMTWWXWMMHN-MQQKCMAXSA-N
CSID:4517501, http://www.chemspider.com/Chemical-Structure.4517501.html (accessed 13:29, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.91 (Adapted Stein & Brown method) Melting Pt (deg C): -35.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4325 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17578 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 : 2.72E-004 atm-m3/mole Group Method: 5.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.032E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -1.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1186 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2093 (weeks ) Biowin4 (Primary Survey Model) : 3.9172 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5319 Biowin6 (MITI Non-Linear Model): 0.5510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1447 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): 129 Pa (0.971 mm Hg) Log Koa (Koawin est ): 3.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-008 Octanol/air (Koa) model: 5.42E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.37E-007 Mackay model : 1.85E-006 Octanol/air (Koa) model: 4.34E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8560 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.08 Log Koc: 1.717 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 = 0.369 (BCF = 2.341) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.61 hours Half-Life from Model Lake : 196.7 hours (8.194 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 3.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.05 10.1 1000 Water 40.7 360 1000 Soil 57.1 720 1000 Sediment 0.0918 3.24e+003 0 Persistence Time: 299 hr
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