Try beta.chemspider
5,7-Dimethoxy-8-pentyl-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
O=C\1c3c(O/C(=C/1)c2cc(OC)c(OC)c(OC)c2)c(c(OC)cc3OC)CCCCC
InChI=1S/C25H30O7/c1-7-8-9-10-16-19(27-2)14-20(28-3)23-17(26)13-18(32-24(16)23)15-11-21(29-4)25(31-6)22(12-15)30-5/h11-14H,7-10H2,1-6H3
AVJKWDMHJPZAPH-UHFFFAOYSA-N
CSID:9904632, http://www.chemspider.com/Chemical-Structure.9904632.html (accessed 15:51, May 11, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.13 (Adapted Stein & Brown method) Melting Pt (deg C): 229.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.02285 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00032155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.351E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -11.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4983 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0736 (months ) Biowin4 (Primary Survey Model) : 3.8503 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8106 Biowin6 (MITI Non-Linear Model): 0.5473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3135 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): 4.4E-007 Pa (3.3E-009 mm Hg) Log Koa (Koawin est ): 17.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82 Octanol/air (Koa) model: 3.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.8540 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 2.193E+006 Log Koc: 6.341 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 = 2.843 (BCF = 697.1) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 8.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+010 hours (5.721E+008 days) Half-Life from Model Lake : 1.498E+011 hours (6.241E+009 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.000106 0.76 1000 Water 3.33 1.44e+003 1000 Soil 56.3 2.88e+003 1000 Sediment 40.4 1.3e+004 0 Persistence Time: 4.64e+003 hr
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