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- Double-bond stereo
(2E)-1-{3,5-Dimethoxy-4-[(4-methoxybenzyl)oxy]phenyl}-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COC1=CC=C(C=C1)COC2=C(C=C(C=C2OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI=1S/C28H30O8/c1-30-21-10-7-18(8-11-21)17-36-28-25(33-4)15-20(16-26(28)34-5)22(29)12-9-19-13-23(31-2)27(35-6)24(14-19)32-3/h7-16H,17H2,1-6H3/b12-9+
AWBJTCZMKXRMJX-FMIVXFBMSA-N
CSID:8588839, http://www.chemspider.com/Chemical-Structure.8588839.html (accessed 05:21, Apr 26, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.43 (Adapted Stein & Brown method) Melting Pt (deg C): 250.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-013 (Modified Grain method) Subcooled liquid VP: 2.25E-010 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): 0.1186 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011202 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 : 4.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -14.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4423 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6770 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7501 Biowin6 (MITI Non-Linear Model): 0.3432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2950 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): 3E-008 Pa (2.25E-010 mm Hg) Log Koa (Koawin est ): 19.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 3.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.4150 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 233.0750 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.551 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.385E+007 Log Koc: 7.377 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 = 1.901 (BCF = 79.53) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.747E+013 hours (1.145E+012 days) Half-Life from Model Lake : 2.997E+014 hours (1.249E+013 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 5.07e-007 1.07 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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