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2-Methyl-2-propanyl 5-phenyl-1H-indole-1-carboxylate
CC(C)(C)OC(=O)n1ccc2c1ccc(c2)c3ccccc3
InChI=1S/C19H19NO2/c1-19(2,3)22-18(21)20-12-11-16-13-15(9-10-17(16)20)14-7-5-4-6-8-14/h4-13H,1-3H3
GDZDNRURPYTDTH-UHFFFAOYSA-N
CSID:19307690, http://www.chemspider.com/Chemical-Structure.19307690.html (accessed 03:30, Jul 27, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.93 (Adapted Stein & Brown method) Melting Pt (deg C): 156.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) Subcooled liquid VP: 2.87E-006 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): 0.698 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.245E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -4.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.2533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3608 (weeks-months) Biowin4 (Primary Survey Model) : 3.2759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0096 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4730 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): 0.000383 Pa (2.87E-006 mm Hg) Log Koa (Koawin est ): 10.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00784 Octanol/air (Koa) model: 0.00248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.221 Mackay model : 0.385 Octanol/air (Koa) model: 0.166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8892 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.413E+004 Log Koc: 4.974 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 = 3.162 (BCF = 1454) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3965 hours (165.2 days) Half-Life from Model Lake : 4.34E+004 hours (1808 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.04 1.26 1000 Water 11.4 900 1000 Soil 61.2 1.8e+003 1000 Sediment 27.3 8.1e+003 0 Persistence Time: 1.45e+003 hr
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