Try beta.chemspider
- Double-bond stereo
(1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one
COc1ccc(cc1OC)/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)/O
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
ZMGUKFHHNQMKJI-CIOHCNBKSA-N
CSID:4978553, http://www.chemspider.com/Chemical-Structure.4978553.html (accessed 01:10, Apr 27, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.70 (Adapted Stein & Brown method) Melting Pt (deg C): 225.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-013 (Modified Grain method) Subcooled liquid VP: 2.46E-011 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): 6.042 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -14.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2520 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2281 (months ) Biowin4 (Primary Survey Model) : 3.6915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6744 Biowin6 (MITI Non-Linear Model): 0.2995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0305 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): 3.28E-009 Pa (2.46E-011 mm Hg) Log Koa (Koawin est ): 17.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 915 Octanol/air (Koa) model: 7.5E+004 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 = 124.6744 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 127.3344 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.008 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.770000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.820000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.327 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 : 1.031E+004 Log Koc: 4.013 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 = 1.759 (BCF = 57.37) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.401E+012 hours (3.917E+011 days) Half-Life from Model Lake : 1.026E+014 hours (4.273E+012 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 3.3e-005 1.14 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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