Try beta.chemspider
4-Butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one
CCCCc1cc(=O)oc2c1ccc(c2C)OCC=C(C)C
InChI=1S/C19H24O3/c1-5-6-7-15-12-18(20)22-19-14(4)17(9-8-16(15)19)21-11-10-13(2)3/h8-10,12H,5-7,11H2,1-4H3
DXBJXKYCTPCIDE-UHFFFAOYSA-N
CSID:1708572, http://www.chemspider.com/Chemical-Structure.1708572.html (accessed 23:27, Apr 25, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.63 (Adapted Stein & Brown method) Melting Pt (deg C): 149.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.0979 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.280E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -3.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0737 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8409 (weeks ) Biowin4 (Primary Survey Model) : 3.9210 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6266 Biowin6 (MITI Non-Linear Model): 0.5008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0238 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): 0.000263 Pa (1.97E-006 mm Hg) Log Koa (Koawin est ): 9.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.292 Mackay model : 0.477 Octanol/air (Koa) model: 0.0771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8583 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 29.130 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.85E+004 Log Koc: 4.267 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 = 3.895 (BCF = 7848) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 5.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 191.1 hours (7.962 days) Half-Life from Model Lake : 2230 hours (92.91 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0194 0.377 1000 Water 7.83 360 1000 Soil 37.5 720 1000 Sediment 54.7 3.24e+003 0 Persistence Time: 928 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight