- Double-bond stereo
(3E)-3,12-Tridecadienenitrile
C=CCCCCCCC/C=C/CC#N
InChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10+
DBWSGRFEGVADLQ-ZHACJKMWSA-N
CSID:4953140, http://www.chemspider.com/Chemical-Structure.4953140.html (accessed 03:27, Apr 19, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.35 (Adapted Stein & Brown method) Melting Pt (deg C): 30.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0021 (Modified Grain method) Subcooled liquid VP: 0.00237 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): 1.702 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.941 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 : 4.52E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.106E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -1.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9635 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months) Biowin4 (Primary Survey Model) : 3.5065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6409 Biowin6 (MITI Non-Linear Model): 0.6932 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6764 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): 0.316 Pa (0.00237 mm Hg) Log Koa (Koawin est ): 6.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-006 Octanol/air (Koa) model: 1.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000343 Mackay model : 0.000759 Octanol/air (Koa) model: 8.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0403 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.8403 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3781 Log Koc: 3.578 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 = 2.077 (BCF = 119.4) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 0.000452 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.203 hours Half-Life from Model Lake : 150.9 hours (6.288 days) Removal In Wastewater Treatment: Total removal: 76.42 percent Total biodegradation: 0.62 percent Total sludge adsorption: 71.94 percent Total to Air: 3.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0785 1.31 1000 Water 8.39 900 1000 Soil 75.8 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 1.13e+003 hr
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