Try beta.chemspider
- Double-bond stereo
Methyl (17Z)-17-hexacosenoate
O=C(OC)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
InChI=1S/C27H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h10-11H,3-9,12-26H2,1-2H3/b11-10-
DSHNRPQXKAVSOK-KHPPLWFESA-N
CSID:9916918, http://www.chemspider.com/Chemical-Structure.9916918.html (accessed 14:13, Apr 24, 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) = 11.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.39 (Adapted Stein & Brown method) Melting Pt (deg C): 152.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-008 (Modified Grain method) Subcooled liquid VP: 6.39E-007 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): 1.704e-007 log Kow used: 11.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0871e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-001 atm-m3/mole Group Method: 1.23E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.016E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.94 (KowWin est) Log Kaw used: 0.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8356 Biowin2 (Non-Linear Model) : 0.9580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7345 (weeks-months) Biowin4 (Primary Survey Model) : 3.7561 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9403 Biowin6 (MITI Non-Linear Model): 0.9381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9558 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): 8.52E-005 Pa (6.39E-007 mm Hg) Log Koa (Koawin est ): 11.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 0.0379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 0.752 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0223 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 93.6223 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.362E+006 Log Koc: 6.922 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.94 (estimated) Volatilization from Water: Henry LC: 0.123 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.073 hours Half-Life from Model Lake : 192.1 hours (8.005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0181 1.24 1000 Water 1.89 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight