- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)-1-[4-(decyloxy)phenyl]-2-propen-1-one
CCCCCCCCCCOc1ccc(cc1)C(=O)/C=C/c2ccc3c(c2)OCO3
InChI=1S/C26H32O4/c1-2-3-4-5-6-7-8-9-18-28-23-14-12-22(13-15-23)24(27)16-10-21-11-17-25-26(19-21)30-20-29-25/h10-17,19H,2-9,18,20H2,1H3/b16-10+
IHLSBMWHNCFLAI-MHWRWJLKSA-N
CSID:4792175, http://www.chemspider.com/Chemical-Structure.4792175.html (accessed 13:27, Mar 28, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.78 (Adapted Stein & Brown method) Melting Pt (deg C): 211.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-010 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.003942 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.477E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -5.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1055 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4967 (weeks-months) Biowin4 (Primary Survey Model) : 3.5628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3413 Biowin6 (MITI Non-Linear Model): 0.0703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9250 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): 3.29E-006 Pa (2.47E-008 mm Hg) Log Koa (Koawin est ): 12.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.911 Octanol/air (Koa) model: 0.733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.986 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.5148 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.790 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 Hrs Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6826 Log Koc: 3.834 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 = 2.223 (BCF = 167.2) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 5.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.087E+004 hours (869.7 days) Half-Life from Model Lake : 2.279E+005 hours (9495 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0127 0.832 1000 Water 2.25 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68 8.1e+003 0 Persistence Time: 3e+003 hr
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