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- Double-bond stereo
{4-[2-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethoxy)ethoxy]phenyl}(phenyl)methanone
C/C=C/c1ccc(c(c1)OC)OCCOCCOc2ccc(cc2)C(=O)c3ccccc3
InChI=1S/C27H28O5/c1-3-7-21-10-15-25(26(20-21)29-2)32-19-17-30-16-18-31-24-13-11-23(12-14-24)27(28)22-8-5-4-6-9-22/h3-15,20H,16-19H2,1-2H3/b7-3+
KIIQVEGHNGCNGO-XVNBXDOJSA-N
CSID:1707901, http://www.chemspider.com/Chemical-Structure.1707901.html (accessed 00:56, May 9, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.68 (Adapted Stein & Brown method) Melting Pt (deg C): 228.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-009 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): 0.03396 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.190E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -10.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7249 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0599 (months ) Biowin4 (Primary Survey Model) : 3.4280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4398 Biowin6 (MITI Non-Linear Model): 0.1181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4082 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 16.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 4.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2652 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.8651 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.503E+005 Log Koc: 5.177 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 = 2.745 (BCF = 555.7) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 4.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.495E+009 hours (1.04E+008 days) Half-Life from Model Lake : 2.722E+010 hours (1.134E+009 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.000518 1.37 1000 Water 3.84 1.44e+003 1000 Soil 59.3 2.88e+003 1000 Sediment 36.8 1.3e+004 0 Persistence Time: 4.36e+003 hr
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