Try beta.chemspider
7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-4H-chromen-4-one
CCCCCCOC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
InChI=1S/C29H38O4/c1-8-9-10-11-14-32-20-12-13-21-24(30)18-25(33-26(21)17-20)19-15-22(28(2,3)4)27(31)23(16-19)29(5,6)7/h12-13,15-18,31H,8-11,14H2,1-7H3
GMQPLHKAKMFEDA-UHFFFAOYSA-N
CSID:8941297, http://www.chemspider.com/Chemical-Structure.8941297.html (accessed 06:20, Jun 6, 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) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.99 (Adapted Stein & Brown method) Melting Pt (deg C): 234.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 0.0002896 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9737e-005 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 : 6.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: -9.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6600 Biowin2 (Non-Linear Model) : 0.4898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9951 (months ) Biowin4 (Primary Survey Model) : 3.3315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3764 Biowin6 (MITI Non-Linear Model): 0.0570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0830 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 18.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 3.33E+005 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 = 246.7296 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 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 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 : 1.927E+006 Log Koc: 6.285 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 = 1.419 (BCF = 26.27) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 6.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+008 hours (8.476E+006 days) Half-Life from Model Lake : 2.219E+009 hours (9.246E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00676 0.745 1000 Water 1.37 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight