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- Double-bond stereo
(2E,4Z)-7-Bromo-2,4-heptadien-6-ynenitrile
BrC#C\C=C/C=C/C#N
InChI=1S/C7H4BrN/c8-6-4-2-1-3-5-7-9/h1-3,5H/b2-1-,5-3+
AESUMRVOCOSKBT-REDYYMJGSA-N
CSID:9695970, http://www.chemspider.com/Chemical-Structure.9695970.html (accessed 04:20, May 13, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.50 (Adapted Stein & Brown method) Melting Pt (deg C): 68.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00361 (Modified Grain method) Subcooled liquid VP: 0.00921 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): 1507 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5279.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.737E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -3.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9217 Biowin2 (Non-Linear Model) : 0.6513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7435 (weeks-months) Biowin4 (Primary Survey Model) : 3.5553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3638 Biowin6 (MITI Non-Linear Model): 0.0503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9011 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): 1.23 Pa (0.00921 mm Hg) Log Koa (Koawin est ): 4.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E-006 Octanol/air (Koa) model: 1.12E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.82E-005 Mackay model : 0.000195 Octanol/air (Koa) model: 8.98E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5030 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.615 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.040920 E-17 cm3/molecule-sec Half-Life = 28.006 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.1 Log Koc: 2.248 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 = 0.461 (BCF = 2.892) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.04 hours (1.96 days) Half-Life from Model Lake : 626.2 hours (26.09 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.695 7.15 1000 Water 41.5 900 1000 Soil 57.7 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 589 hr
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