Try beta.chemspider
- Double-bond stereo
(8E)-9-[(1E,3Z,6Z)-1,3,6-Nonatrien-1-yloxy]-8-nonenoic acid
CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
OYKAXBUWOIRLGF-VMBRNALUSA-N
CSID:4945818, http://www.chemspider.com/Chemical-Structure.4945818.html (accessed 22:55, May 2, 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): 408.40 (Adapted Stein & Brown method) Melting Pt (deg C): 143.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-007 (Modified Grain method) Subcooled liquid VP: 5.19E-006 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): 0.05984 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-006 atm-m3/mole Group Method: 3.97E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.090E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -3.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4421 Biowin2 (Non-Linear Model) : 0.1104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2072 (weeks ) Biowin4 (Primary Survey Model) : 4.0707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4701 Biowin6 (MITI Non-Linear Model): 0.2305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0120 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): 0.000692 Pa (5.19E-006 mm Hg) Log Koa (Koawin est ): 10.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00434 Octanol/air (Koa) model: 0.00326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.135 Mackay model : 0.258 Octanol/air (Koa) model: 0.207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.0179 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 280.2179 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.059 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.483 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 26.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 87.621 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 62.503 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1171 Log Koc: 3.069 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 = 1.750 (BCF = 56.23) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 3.97E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.522E+004 hours (1051 days) Half-Life from Model Lake : 2.753E+005 hours (1.147E+004 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 0.0225 0.582 1000 Water 4.55 360 1000 Soil 30.7 720 1000 Sediment 64.8 3.24e+003 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight