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5-{[4-Ethyl-2-(2-methyl-2-propanyl)phenoxy]methyl}-2-furoate
[O-]C(=O)c1oc(cc1)COc2c(cc(cc2)CC)C(C)(C)C
InChI=1S/C18H22O4/c1-5-12-6-8-15(14(10-12)18(2,3)4)21-11-13-7-9-16(22-13)17(19)20/h6-10H,5,11H2,1-4H3,(H,19,20)/p-1
XZKKQSIDXGASKK-UHFFFAOYSA-M
CSID:5481077, http://www.chemspider.com/Chemical-Structure.5481077.html (accessed 19:03, Jun 11, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.61 (Adapted Stein & Brown method) Melting Pt (deg C): 167.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.1511 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -7.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7831 Biowin2 (Non-Linear Model) : 0.9037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2737 (weeks-months) Biowin4 (Primary Survey Model) : 3.2744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3837 Biowin6 (MITI Non-Linear Model): 0.1669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0209 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): 0.000488 Pa (3.66E-006 mm Hg) Log Koa (Koawin est ): 12.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00615 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5130 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5129 Log Koc: 3.710 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 = 0.750 (BCF = 5.623) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.221E+005 hours (2.175E+004 days) Half-Life from Model Lake : 5.696E+006 hours (2.373E+005 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00959 3.36 1000 Water 4.48 900 1000 Soil 52.1 1.8e+003 1000 Sediment 43.4 8.1e+003 0 Persistence Time: 2.89e+003 hr
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