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[1-(3,4-Dimethylphenyl)-5-hydroxy-2-methyl-1H-indol-3-yl](phenyl)methanone
Cc1ccc(cc1C)n2c(c(c3c2ccc(c3)O)C(=O)c4ccccc4)C
InChI=1S/C24H21NO2/c1-15-9-10-19(13-16(15)2)25-17(3)23(21-14-20(26)11-12-22(21)25)24(27)18-7-5-4-6-8-18/h4-14,26H,1-3H3
UWIICMKAHBUOBJ-UHFFFAOYSA-N
CSID:1160985, http://www.chemspider.com/Chemical-Structure.1160985.html (accessed 21:20, Jul 20, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.34 (Adapted Stein & Brown method) Melting Pt (deg C): 225.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-012 (Modified Grain method) Subcooled liquid VP: 6.28E-010 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): 0.126 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.659E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -14.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9931 Biowin2 (Non-Linear Model) : 0.8752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2451 (months ) Biowin4 (Primary Survey Model) : 3.1517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0515 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4219 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): 8.37E-008 Pa (6.28E-010 mm Hg) Log Koa (Koawin est ): 20.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.8 Octanol/air (Koa) model: 5E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1657 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.869E+006 Log Koc: 6.272 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 = 3.184 (BCF = 1526) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.814E+012 hours (2.839E+011 days) Half-Life from Model Lake : 7.433E+013 hours (3.097E+012 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 8.56e-007 1.2 1000 Water 2.11 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 49.4 1.3e+004 0 Persistence Time: 5.43e+003 hr
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