(3-Formyl-2-methyl-1H-indol-1-yl)acetic acid
Cc1c(c2ccccc2n1CC(=O)O)C=O
InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
SPDRKMLFDFIREG-UHFFFAOYSA-N
CSID:706355, http://www.chemspider.com/Chemical-Structure.706355.html (accessed 17:59, Apr 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.75 (Adapted Stein & Brown method) Melting Pt (deg C): 152.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-007 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 5967 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3855.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.654E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -10.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0561 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0312 (weeks ) Biowin4 (Primary Survey Model) : 4.0480 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.7941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4179 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): 0.00148 Pa (1.11E-005 mm Hg) Log Koa (Koawin est ): 12.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00203 Octanol/air (Koa) model: 0.364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0682 Mackay model : 0.14 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.8273 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.75 Log Koc: 1.738 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: 1.37 (estimated) Volatilization from Water: Henry LC: 3.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.23E+009 hours (9.291E+007 days) Half-Life from Model Lake : 2.432E+010 hours (1.014E+009 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 9e-006 1.96 1000 Water 30.8 360 1000 Soil 69.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 639 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight