Try beta.chemspider
(6-Methoxy-1H-indol-3-yl)acetonitrile
COc1ccc2c(c1)[nH]cc2CC#N
InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3
TXDMKKKJRXIVNO-UHFFFAOYSA-N
CSID:686782, http://www.chemspider.com/Chemical-Structure.686782.html (accessed 16:47, May 13, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.70 (Adapted Stein & Brown method) Melting Pt (deg C): 120.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-006 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 975.7 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 488.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.876E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -9.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0978 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6472 (weeks-months) Biowin4 (Primary Survey Model) : 3.5910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4026 Biowin6 (MITI Non-Linear Model): 0.2853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5455 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): 0.00877 Pa (6.58E-005 mm Hg) Log Koa (Koawin est ): 10.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000342 Octanol/air (Koa) model: 0.0128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0266 Octanol/air (Koa) model: 0.506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0071 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 791.9 Log Koc: 2.899 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 = 0.613 (BCF = 4.101) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.329E+007 hours (1.387E+006 days) Half-Life from Model Lake : 3.632E+008 hours (1.513E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000259 1.28 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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