5,7-Dihydroxy-2-pentadecyl-4H-chromen-4-one
CCCCCCCCCCCCCCCc1cc(=O)c2c(cc(cc2o1)O)O
InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h16-18,25-26H,2-15H2,1H3
ASOPTATVXGFPQP-UHFFFAOYSA-N
CSID:4534153, http://www.chemspider.com/Chemical-Structure.4534153.html (accessed 04:05, Apr 20, 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) = 8.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.43 (Adapted Stein & Brown method) Melting Pt (deg C): 221.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.0002917 log Kow used: 8.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022721 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 : 9.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.156E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.98 (KowWin est) Log Kaw used: -7.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0414 Biowin2 (Non-Linear Model) : 0.9501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6710 (weeks-months) Biowin4 (Primary Survey Model) : 3.6905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7125 Biowin6 (MITI Non-Linear Model): 0.6776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4858 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): 2.08E-008 Pa (1.56E-010 mm Hg) Log Koa (Koawin est ): 16.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 144 Octanol/air (Koa) model: 6.3E+003 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 = 250.1165 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 9.355E+005 Log Koc: 5.971 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 = 0.500 (BCF = 3.162) log Kow used: 8.98 (estimated) Volatilization from Water: Henry LC: 9.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.268E+006 hours (5.284E+004 days) Half-Life from Model Lake : 1.384E+007 hours (5.765E+005 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 0.0124 0.847 1000 Water 1.89 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight