Try beta.chemspider
7-Hydroxy-3-(2-methyl-3-buten-2-yl)-2H-chromen-2-one
CC(C)(C=C)c1cc2ccc(cc2oc1=O)O
InChI=1S/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
MZBAWTYBJIIUQC-UHFFFAOYSA-N
CSID:4515565, http://www.chemspider.com/Chemical-Structure.4515565.html (accessed 21:38, Jul 1, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.53 (Adapted Stein & Brown method) Melting Pt (deg C): 131.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-007 (Modified Grain method) Subcooled liquid VP: 6.81E-006 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): 176.4 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.928E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -6.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7440 Biowin2 (Non-Linear Model) : 0.9527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6748 (weeks-months) Biowin4 (Primary Survey Model) : 3.6307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5529 Biowin6 (MITI Non-Linear Model): 0.4317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0149 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 10.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.00457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.268 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5043 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3425 Log Koc: 3.535 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 = 1.839 (BCF = 68.95) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.391E+005 hours (1.413E+004 days) Half-Life from Model Lake : 3.699E+006 hours (1.541E+005 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.0182 2.32 1000 Water 13.1 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.595 8.1e+003 0 Persistence Time: 1.61e+003 hr
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