Try beta.chemspider
- Double-bond stereo
(2E,7E)-5-(Benzyloxy)-6,10-dimethyl-2,7-undecadien-4-yl (benzyloxy)acetate
C/C=C/C(C(C(C)/C=C/CC(C)C)OCc1ccccc1)OC(=O)COCc2ccccc2
InChI=1S/C29H38O4/c1-5-13-27(33-28(30)22-31-20-25-16-8-6-9-17-25)29(24(4)15-12-14-23(2)3)32-21-26-18-10-7-11-19-26/h5-13,15-19,23-24,27,29H,14,20-22H2,1-4H3/b13-5+,15-12+
GAFFOVJKQBQFMJ-ANJQYLRPSA-N
CSID:4947460, http://www.chemspider.com/Chemical-Structure.4947460.html (accessed 17:36, May 23, 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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.36 (Adapted Stein & Brown method) Melting Pt (deg C): 194.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-010 (Modified Grain method) Subcooled liquid VP: 3.2E-008 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): 0.000671 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.639E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -5.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2687 Biowin2 (Non-Linear Model) : 0.0710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3702 (weeks-months) Biowin4 (Primary Survey Model) : 3.4169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3885 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2630 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): 4.27E-006 Pa (3.2E-008 mm Hg) Log Koa (Koawin est ): 13.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.703 Octanol/air (Koa) model: 6.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.9318 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 179.1318 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.942E+005 Log Koc: 5.288 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.618E+000 L/mol-sec Kb Half-Life at pH 8: 4.958 days Kb Half-Life at pH 7: 49.577 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.225 (BCF = 1.679e+004) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 2.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.836E+004 hours (2015 days) Half-Life from Model Lake : 5.278E+005 hours (2.199E+004 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00947 0.631 1000 Water 1.99 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.09e+003 hr
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