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4-(4-Isopropoxyphenyl)-4-oxobutanoic acid
CC(C)Oc1ccc(cc1)C(=O)CCC(=O)O
InChI=1S/C13H16O4/c1-9(2)17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
BUNKQFMIQRZJSY-UHFFFAOYSA-N
CSID:160893, http://www.chemspider.com/Chemical-Structure.160893.html (accessed 03:58, Jun 16, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.28 (Adapted Stein & Brown method) Melting Pt (deg C): 130.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-006 (Modified Grain method) Subcooled liquid VP: 5.41E-005 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): 612.9 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2154.2 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 : 1.01E-011 atm-m3/mole Group Method: 3.88E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.435E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8465 Biowin2 (Non-Linear Model) : 0.8901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9611 (weeks ) Biowin4 (Primary Survey Model) : 3.9473 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5852 Biowin6 (MITI Non-Linear Model): 0.5681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1542 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00721 Pa (5.41E-005 mm Hg) Log Koa (Koawin est ): 11.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000416 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0148 Mackay model : 0.0322 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8850 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.9 Log Koc: 1.228 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 = 0.500 (BCF = 3.162) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 3.88E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.319E+007 hours (9.664E+005 days) Half-Life from Model Lake : 2.53E+008 hours (1.054E+007 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.00072 7.15 1000 Water 19.2 360 1000 Soil 80.7 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 746 hr
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