Try beta.chemspider
- Double-bond stereo
(2E)-5,6,7-Trimethoxy-2-(2,3,4-trimethoxybenzylidene)-1-indanone
COc1ccc(c(c1OC)OC)/C=C/2\Cc3cc(c(c(c3C2=O)OC)OC)OC
InChI=1S/C22H24O7/c1-24-15-8-7-12(19(26-3)20(15)27-4)9-14-10-13-11-16(25-2)21(28-5)22(29-6)17(13)18(14)23/h7-9,11H,10H2,1-6H3/b14-9+
XTARPYZREHIZRE-NTEUORMPSA-N
CSID:4643545, http://www.chemspider.com/Chemical-Structure.4643545.html (accessed 20:52, Apr 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.60 (Adapted Stein & Brown method) Melting Pt (deg C): 211.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-010 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 3.199 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019103 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 : 5.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.056E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -12.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4099 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8682 (months ) Biowin4 (Primary Survey Model) : 3.6420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7876 Biowin6 (MITI Non-Linear Model): 0.5290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5533 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): 3.97E-006 Pa (2.98E-008 mm Hg) Log Koa (Koawin est ): 16.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.755 Octanol/air (Koa) model: 3.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.9904 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.567E+005 Log Koc: 5.552 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 = 1.145 (BCF = 13.98) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 5.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.055E+011 hours (8.564E+009 days) Half-Life from Model Lake : 2.242E+012 hours (9.343E+010 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.17e-006 0.706 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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