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3-Hexyl-7-hydroxy-4-methyl-2H-chromen-2-one
CCCCCCc1c(c2ccc(cc2oc1=O)O)C
InChI=1S/C16H20O3/c1-3-4-5-6-7-14-11(2)13-9-8-12(17)10-15(13)19-16(14)18/h8-10,17H,3-7H2,1-2H3
RCRLOVSDQMDTML-UHFFFAOYSA-N
CSID:4854129, http://www.chemspider.com/Chemical-Structure.4854129.html (accessed 16:15, Apr 24, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.20 (Adapted Stein & Brown method) Melting Pt (deg C): 155.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-008 (Modified Grain method) Subcooled liquid VP: 8.34E-007 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): 9.609 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.376E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -6.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0220 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1188 (weeks ) Biowin4 (Primary Survey Model) : 4.0099 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6182 Biowin6 (MITI Non-Linear Model): 0.6204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4554 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000111 Pa (8.34E-007 mm Hg) Log Koa (Koawin est ): 11.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.027 Octanol/air (Koa) model: 0.0312 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.683 Octanol/air (Koa) model: 0.714 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7948 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.477E+004 Log Koc: 4.169 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 = 2.829 (BCF = 674) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 7.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+005 hours (5377 days) Half-Life from Model Lake : 1.408E+006 hours (5.867E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0241 0.283 1000 Water 21 360 1000 Soil 69.4 720 1000 Sediment 9.58 3.24e+003 0 Persistence Time: 528 hr
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