- Double-bond stereo
Methyl (8E)-9-[5'-(1-hydroperoxypropyl)-3,3'-bi-1,2-dioxol-5-yl]-8-nonenoate
CCC(C1CC(OO1)C2CC(OO2)/C=C/CCCCCCC(=O)OC)OO
InChI=1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
HDHNZAODPDSIEW-CSKARUKUSA-N
CSID:4446014, http://www.chemspider.com/Chemical-Structure.4446014.html (accessed 00:21, Apr 20, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.05 (Adapted Stein & Brown method) Melting Pt (deg C): 177.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 0.2067 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0095314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.522E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7368 Biowin2 (Non-Linear Model) : 0.8281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4809 (weeks-months) Biowin4 (Primary Survey Model) : 3.5162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2979 Biowin6 (MITI Non-Linear Model): 0.0361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6356 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): 5.2E-005 Pa (3.9E-007 mm Hg) Log Koa (Koawin est ): 13.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0577 Octanol/air (Koa) model: 4.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.676 Mackay model : 0.822 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.9970 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.5970 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.449 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): 0.749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.082E+006 Log Koc: 6.319 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 = 2.125 (BCF = 133.3) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.945E+006 hours (3.727E+005 days) Half-Life from Model Lake : 9.759E+007 hours (4.066E+006 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00276 1.27 1000 Water 8.52 900 1000 Soil 73.2 1.8e+003 1000 Sediment 18.3 8.1e+003 0 Persistence Time: 2.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight