Try beta.chemspider
7-Hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one
O=C\1c3c(O/C(=C/1)c2ccc(O)c(c2)C\C=C(/C)C)cc(O)c(c3)C\C=C(/C)C
InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
GLDVIKFETPAZNV-UHFFFAOYSA-N
CSID:9524753, http://www.chemspider.com/Chemical-Structure.9524753.html (accessed 09:06, Apr 23, 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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.37 (Adapted Stein & Brown method) Melting Pt (deg C): 234.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-013 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.008519 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.263E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -12.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0413 Biowin2 (Non-Linear Model) : 0.9030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2187 (months ) Biowin4 (Primary Survey Model) : 3.2816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0582 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4759 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 19.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 2.16E+007 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 = 406.9070 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.926 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.101 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.092E+006 Log Koc: 6.038 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 = 3.623 (BCF = 4195) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 4.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+011 hours (9.739E+009 days) Half-Life from Model Lake : 2.55E+012 hours (1.062E+011 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.00047 0.196 1000 Water 1.29 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 58.9 1.3e+004 0 Persistence Time: 5.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight