Try beta.chemspider
- Double-bond stereo
7-Methoxy-6-{(E)-2-[2-(7-methoxy-2-oxo-2H-chromen-6-yl)-1,4-dimethyl-3-cyclohexen-1-yl]vinyl}-2H-chromen-2-one
CC1=CC(C(CC1)(C)/C=C/c2cc3ccc(=O)oc3cc2OC)c4cc5ccc(=O)oc5cc4OC
InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+
SWGAQLQAABDHGT-ZRDIBKRKSA-N
CSID:4526172, http://www.chemspider.com/Chemical-Structure.4526172.html (accessed 06:11, May 3, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.04 (Adapted Stein & Brown method) Melting Pt (deg C): 285.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-015 (Modified Grain method) Subcooled liquid VP: 2.33E-012 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): 0.00064 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0708e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.969E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -9.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9998 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0056 (months ) Biowin4 (Primary Survey Model) : 3.5388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5237 Biowin6 (MITI Non-Linear Model): 0.1158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3345 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): 3.11E-010 Pa (2.33E-012 mm Hg) Log Koa (Koawin est ): 16.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+003 Octanol/air (Koa) model: 1.41E+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 = 217.4646 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.0645 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 48.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 49.299999 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.570 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.558 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 : 8.181E+005 Log Koc: 5.913 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 = 4.538 (BCF = 3.451e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 6.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.904E+008 hours (7.932E+006 days) Half-Life from Model Lake : 2.077E+009 hours (8.653E+007 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00392 0.384 1000 Water 1.51 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.62e+003 hr
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