Try beta.chemspider
Methyl 1H-indol-3-yl(oxo)acetate
COC(=O)C(=O)c1c[nH]c2c1cccc2
InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
VFIJGAWYVXDYLK-UHFFFAOYSA-N
CSID:511958, http://www.chemspider.com/Chemical-Structure.511958.html (accessed 16:56, May 21, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.93 (Adapted Stein & Brown method) Melting Pt (deg C): 114.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method) Subcooled liquid VP: 0.000112 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): 1993 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1306.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -9.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8250 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8903 (weeks ) Biowin4 (Primary Survey Model) : 3.7835 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.4319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4512 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): 0.0149 Pa (0.000112 mm Hg) Log Koa (Koawin est ): 10.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000201 Octanol/air (Koa) model: 0.00938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0072 Mackay model : 0.0158 Octanol/air (Koa) model: 0.429 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.6026 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117.8 Log Koc: 2.071 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 = 0.495 (BCF = 3.124) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 2.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.677E+007 hours (1.532E+006 days) Half-Life from Model Lake : 4.011E+008 hours (1.671E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000474 1.83 1000 Water 28.5 360 1000 Soil 71.4 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 657 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight