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4-Isopropylphenyl 5-[(2-methoxyphenoxy)methyl]-2-furoate
CC(C)c1ccc(cc1)OC(=O)c2ccc(o2)COc3ccccc3OC
InChI=1S/C22H22O5/c1-15(2)16-8-10-17(11-9-16)27-22(23)21-13-12-18(26-21)14-25-20-7-5-4-6-19(20)24-3/h4-13,15H,14H2,1-3H3
VODAQAYZUVOHJK-UHFFFAOYSA-N
CSID:861617, http://www.chemspider.com/Chemical-Structure.861617.html (accessed 09:27, Jun 8, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.55 (Adapted Stein & Brown method) Melting Pt (deg C): 174.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-008 (Modified Grain method) Subcooled liquid VP: 5.65E-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): 0.2775 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.762E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -6.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0658 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3386 (weeks-months) Biowin4 (Primary Survey Model) : 3.6338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.1732 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0822 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): 7.53E-005 Pa (5.65E-007 mm Hg) Log Koa (Koawin est ): 11.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 0.0815 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.59 Mackay model : 0.761 Octanol/air (Koa) model: 0.867 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5397 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.42E+004 Log Koc: 4.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.944E-001 L/mol-sec Kb Half-Life at pH 8: 11.553 days Kb Half-Life at pH 7: 115.527 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.131 (BCF = 1353) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 7.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.592E+005 hours (6633 days) Half-Life from Model Lake : 1.737E+006 hours (7.237E+004 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0421 2.09 1000 Water 10.5 900 1000 Soil 66.6 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 1.64e+003 hr
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