- Double-bond stereo
(2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal
C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
PFSTYGCNVAVZBK-JQGMZEBDSA-N
CSID:4444866, http://www.chemspider.com/Chemical-Structure.4444866.html (accessed 13:53, Dec 4, 2023)
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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.08 (Adapted Stein & Brown method) Melting Pt (deg C): 15.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00184 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5734 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-004 atm-m3/mole Group Method: 5.35E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.219E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -1.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9282 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months) Biowin4 (Primary Survey Model) : 3.7294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6606 Biowin6 (MITI Non-Linear Model): 0.6187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3568 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): 0.245 Pa (0.00184 mm Hg) Log Koa (Koawin est ): 7.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-005 Octanol/air (Koa) model: 2.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000441 Mackay model : 0.000977 Octanol/air (Koa) model: 0.0002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.9637 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.606 Min Ozone Reaction: OVERALL Ozone Rate Constant = 62.182999 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.538 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2899 Log Koc: 3.462 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 = 3.616 (BCF = 4133) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 5.35E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.68 hours Half-Life from Model Lake : 316.8 hours (13.2 days) Removal In Wastewater Treatment: Total removal: 89.55 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.66 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00859 0.299 1000 Water 6.06 900 1000 Soil 46.4 1.8e+003 1000 Sediment 47.5 8.1e+003 0 Persistence Time: 1.86e+003 hr
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