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4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanoic acid
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCC(=O)O
InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)
LZSDVFDKDUZVFK-UHFFFAOYSA-N
CSID:149412, http://www.chemspider.com/Chemical-Structure.149412.html (accessed 13:12, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.64 (Adapted Stein & Brown method) Melting Pt (deg C): 156.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 5.12E-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): 0.01952 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054813 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 : 4.91E-008 atm-m3/mole Group Method: 7.73E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.033E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -5.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4317 Biowin2 (Non-Linear Model) : 0.1094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3732 (weeks-months) Biowin4 (Primary Survey Model) : 3.5412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5446 Biowin6 (MITI Non-Linear Model): 0.3002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1014 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): 0.000683 Pa (5.12E-006 mm Hg) Log Koa (Koawin est ): 12.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00439 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.26 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6601 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7666 Log Koc: 3.885 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: 7.73E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.356E+004 hours (565 days) Half-Life from Model Lake : 1.481E+005 hours (6170 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 0.0611 5.5 1000 Water 2.01 900 1000 Soil 31.6 1.8e+003 1000 Sediment 66.4 8.1e+003 0 Persistence Time: 3.22e+003 hr
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