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2-{4-[3-(2-Benzoyl-4-ethylphenoxy)butoxy]phenoxy}-2-methylpropanoic acid
CCC1=CC(=C(C=C1)OC(C)CCOC2=CC=C(C=C2)OC(C)(C)C(=O)O)C(=O)C3=CC=CC=C3
InChI=1S/C29H32O6/c1-5-21-11-16-26(25(19-21)27(30)22-9-7-6-8-10-22)34-20(2)17-18-33-23-12-14-24(15-13-23)35-29(3,4)28(31)32/h6-16,19-20H,5,17-18H2,1-4H3,(H,31,32)
ILHLGCBMPLPUEJ-UHFFFAOYSA-N
CSID:9515455, http://www.chemspider.com/Chemical-Structure.9515455.html (accessed 17:17, Apr 29, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.51 (Adapted Stein & Brown method) Melting Pt (deg C): 256.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-013 (Modified Grain method) Subcooled liquid VP: 1.09E-010 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): 0.002111 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031289 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 : 9.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.684E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -12.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9947 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0488 (months ) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3393 Biowin6 (MITI Non-Linear Model): 0.0605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6501 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): 1.45E-008 Pa (1.09E-010 mm Hg) Log Koa (Koawin est ): 19.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 206 Octanol/air (Koa) model: 8.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5862 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+005 Log Koc: 5.213 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 = 1.000 (BCF = 10) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 9.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+011 hours (5.696E+009 days) Half-Life from Model Lake : 1.491E+012 hours (6.214E+010 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.000293 3.54 1000 Water 1.26 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.12e+003 hr
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