Try beta.chemspider
2-(1H-Indol-3-yl)-4-[4-(2-methyl-2-propanyl)phenyl]-4-oxobutanoic acid
CC(C)(C)c1ccc(cc1)C(=O)CC(c2c[nH]c3c2cccc3)C(=O)O
InChI=1S/C22H23NO3/c1-22(2,3)15-10-8-14(9-11-15)20(24)12-17(21(25)26)18-13-23-19-7-5-4-6-16(18)19/h4-11,13,17,23H,12H2,1-3H3,(H,25,26)
XBFFWUXQRIRPCQ-UHFFFAOYSA-N
CSID:2989415, http://www.chemspider.com/Chemical-Structure.2989415.html (accessed 06:43, May 4, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.18 (Adapted Stein & Brown method) Melting Pt (deg C): 222.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-011 (Modified Grain method) Subcooled liquid VP: 7.96E-009 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): 1.63 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4825 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 : 3.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.732E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -12.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5314 Biowin2 (Non-Linear Model) : 0.0517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months) Biowin4 (Primary Survey Model) : 3.4850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1540 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8562 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): 1.06E-006 Pa (7.96E-009 mm Hg) Log Koa (Koawin est ): 17.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 8.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.4739 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.408E+004 Log Koc: 4.149 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: 4.66 (estimated) Volatilization from Water: Henry LC: 3.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.297E+011 hours (1.374E+010 days) Half-Life from Model Lake : 3.596E+012 hours (1.498E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 3.63e-006 1.21 1000 Water 9.53 900 1000 Soil 80.2 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 2.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight