Try beta.chemspider
- Double-bond stereo
(2E)-3-[4-(Benzyloxy)-3-methoxyphenyl]-1-(2,4,6-trimethoxyphenyl)-2-propen-1-one
COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)OC
InChI=1S/C26H26O6/c1-28-20-15-24(30-3)26(25(16-20)31-4)21(27)12-10-18-11-13-22(23(14-18)29-2)32-17-19-8-6-5-7-9-19/h5-16H,17H2,1-4H3/b12-10+
GMVRRASQHIYZQN-ZRDIBKRKSA-N
CSID:4803832, http://www.chemspider.com/Chemical-Structure.4803832.html (accessed 07:45, Apr 30, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.12 (Adapted Stein & Brown method) Melting Pt (deg C): 228.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 0.06093 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0044448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3352 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9479 (months ) Biowin4 (Primary Survey Model) : 3.5891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5539 Biowin6 (MITI Non-Linear Model): 0.2044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1255 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): 4.96E-007 Pa (3.72E-009 mm Hg) Log Koa (Koawin est ): 17.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.05 Octanol/air (Koa) model: 7.91E+004 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 = 228.7558 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 231.4158 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 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 : 2.386E+006 Log Koc: 6.378 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 = 2.505 (BCF = 319.7) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.04E+010 hours (3.767E+009 days) Half-Life from Model Lake : 9.862E+011 hours (4.109E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.72e-005 1.08 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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