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4-Butylbenzoic acid
CCCCc1ccc(cc1)C(=O)O
InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
JFKUBRAOUZEZSL-UHFFFAOYSA-N
CSID:79969, http://www.chemspider.com/Chemical-Structure.79969.html (accessed 11:48, Jul 19, 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) = 3.89 Log Kow (Exper. database match) = 3.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.35 (Adapted Stein & Brown method) Melting Pt (deg C): 92.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000188 (Modified Grain method) MP (exp database): 100-113 deg C Subcooled liquid VP: 0.00101 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): 22.86 log Kow used: 3.97 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.897 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 : 2.80E-007 atm-m3/mole Group Method: 1.51E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.929E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (exp database) Log Kaw used: -4.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0027 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1167 (weeks ) Biowin4 (Primary Survey Model) : 3.7989 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6353 Biowin6 (MITI Non-Linear Model): 0.7426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2528 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): 0.135 Pa (0.00101 mm Hg) Log Koa (Koawin est ): 8.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-005 Octanol/air (Koa) model: 0.0002 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000804 Mackay model : 0.00178 Octanol/air (Koa) model: 0.0157 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1920 E-12 cm3/molecule-sec Half-Life = 1.727 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.3 Log Koc: 2.188 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: 3.97 (expkow database) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5178 hours (215.7 days) Half-Life from Model Lake : 5.66E+004 hours (2358 days) Removal In Wastewater Treatment: Total removal: 28.72 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 41.4 1000 Water 19.5 360 1000 Soil 76.9 720 1000 Sediment 2.33 3.24e+003 0 Persistence Time: 607 hr
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