Try beta.chemspider
2-[(3-Formyl-2-methyl-1H-indol-1-yl)methyl]benzonitrile
Cc1c(c2ccccc2n1Cc3ccccc3C#N)C=O
InChI=1S/C18H14N2O/c1-13-17(12-21)16-8-4-5-9-18(16)20(13)11-15-7-3-2-6-14(15)10-19/h2-9,12H,11H2,1H3
OPEPAIZPIKBYMY-UHFFFAOYSA-N
CSID:629666, http://www.chemspider.com/Chemical-Structure.629666.html (accessed 16:34, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.25 (Adapted Stein & Brown method) Melting Pt (deg C): 177.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-008 (Modified Grain method) Subcooled liquid VP: 7.22E-007 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): 2.835 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.381E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -8.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2632 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4580 (weeks-months) Biowin4 (Primary Survey Model) : 3.5149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4306 Biowin6 (MITI Non-Linear Model): 0.2188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1839 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): 9.63E-005 Pa (7.22E-007 mm Hg) Log Koa (Koawin est ): 12.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0312 Octanol/air (Koa) model: 1.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.53 Mackay model : 0.714 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3963 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.43E+004 Log Koc: 4.155 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 = 2.473 (BCF = 297.5) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 4.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.394E+007 hours (9.976E+005 days) Half-Life from Model Lake : 2.612E+008 hours (1.088E+007 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.000714 1.95 1000 Water 10.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.38 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight