Try beta.chemspider
- Double-bond stereo
(3E,5E,9E)-6,10,14-Trimethyl-3,5,9,13-pentadecatetraen-2-one
CC(=CCC/C(=C/CC/C(=C/C=C/C(=O)C)/C)/C)C
InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+
HGFAGNRYCRACAH-WWESEOGYSA-N
CSID:4936113, http://www.chemspider.com/Chemical-Structure.4936113.html (accessed 19:38, Apr 26, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.48 (Adapted Stein & Brown method) Melting Pt (deg C): 19.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03711 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-003 atm-m3/mole Group Method: 2.08E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.617E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -1.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6304 Biowin2 (Non-Linear Model) : 0.2419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6012 (weeks-months) Biowin4 (Primary Survey Model) : 3.4498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.0996 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2173 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): 0.0667 Pa (0.0005 mm Hg) Log Koa (Koawin est ): 7.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-005 Octanol/air (Koa) model: 2.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00162 Mackay model : 0.00359 Octanol/air (Koa) model: 0.00173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.0413 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.001 Min Ozone Reaction: OVERALL Ozone Rate Constant = 178.400757 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.250 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.304E+004 Log Koc: 4.115 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 = 4.481 (BCF = 3.028e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.08E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 47.07 hours (1.961 days) Half-Life from Model Lake : 648.8 hours (27.03 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00212 0.127 1000 Water 2.36 900 1000 Soil 29.7 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight