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6-Methoxy-2-methyl-1-phenyl-1H-indole-3-carbonitrile
Cc1c(c2ccc(cc2n1c3ccccc3)OC)C#N
InChI=1S/C17H14N2O/c1-12-16(11-18)15-9-8-14(20-2)10-17(15)19(12)13-6-4-3-5-7-13/h3-10H,1-2H3
DLQGGRVBDDZTAH-UHFFFAOYSA-N
CSID:1017849, http://www.chemspider.com/Chemical-Structure.1017849.html (accessed 18:58, Jul 6, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.33 (Adapted Stein & Brown method) Melting Pt (deg C): 161.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-007 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 4.259 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-012 atm-m3/mole Group Method: 2.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.104E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -10.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2443 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4262 (weeks-months) Biowin4 (Primary Survey Model) : 3.4176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3063 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0175 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): 0.000335 Pa (2.51E-006 mm Hg) Log Koa (Koawin est ): 14.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00896 Octanol/air (Koa) model: 28.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.418 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.8245 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.794E+004 Log Koc: 4.446 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 = 2.375 (BCF = 237.3) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.87E+005 hours (1.613E+004 days) Half-Life from Model Lake : 4.222E+006 hours (1.759E+005 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0189 1.93 1000 Water 12.4 900 1000 Soil 84.8 1.8e+003 1000 Sediment 2.85 8.1e+003 0 Persistence Time: 1.62e+003 hr
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