Try beta.chemspider
3-(4-Methoxyphenyl)-2,2-dimethyl-4-propyl-2H-chromen-7-yl acetate
CCCC1=C(C(Oc2c1ccc(c2)OC(=O)C)(C)C)c3ccc(cc3)OC
InChI=1S/C23H26O4/c1-6-7-20-19-13-12-18(26-15(2)24)14-21(19)27-23(3,4)22(20)16-8-10-17(25-5)11-9-16/h8-14H,6-7H2,1-5H3
NSETTWBXUXKUOF-UHFFFAOYSA-N
CSID:222566, http://www.chemspider.com/Chemical-Structure.222566.html (accessed 13:01, Apr 28, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.69 (Adapted Stein & Brown method) Melting Pt (deg C): 182.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 0.01078 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.725E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8272 Biowin2 (Non-Linear Model) : 0.9906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2012 (months ) Biowin4 (Primary Survey Model) : 3.5488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5821 Biowin6 (MITI Non-Linear Model): 0.3174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0158 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): 7.48E-005 Pa (5.61E-007 mm Hg) Log Koa (Koawin est ): 12.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0401 Octanol/air (Koa) model: 1.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.592 Mackay model : 0.762 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.3565 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.274E+004 Log Koc: 4.862 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.390E+000 L/mol-sec Kb Half-Life at pH 8: 3.356 days Kb Half-Life at pH 7: 33.565 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.403 (BCF = 2.529e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.491E+004 hours (3538 days) Half-Life from Model Lake : 9.265E+005 hours (3.86E+004 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.00163 0.152 1000 Water 1.81 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.42e+003 hr
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