Try beta.chemspider
1-(4-Methoxybenzyl)-2,3-dimethyl-4,6-diphenyl-1H-indole
Cc1c(n(c2c1c(cc(c2)c3ccccc3)c4ccccc4)Cc5ccc(cc5)OC)C
InChI=1S/C30H27NO/c1-21-22(2)31(20-23-14-16-27(32-3)17-15-23)29-19-26(24-10-6-4-7-11-24)18-28(30(21)29)25-12-8-5-9-13-25/h4-19H,20H2,1-3H3
NNMBHUWWYROZRB-UHFFFAOYSA-N
CSID:3077002, http://www.chemspider.com/Chemical-Structure.3077002.html (accessed 22:31, Jun 16, 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) = 9.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.17 (Adapted Stein & Brown method) Melting Pt (deg C): 253.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-013 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 4.78e-005 log Kow used: 9.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0903e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.965E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.01 (KowWin est) Log Kaw used: -7.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0462 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1126 (months ) Biowin4 (Primary Survey Model) : 3.1951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1757 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9069 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): 2.12E-008 Pa (1.59E-010 mm Hg) Log Koa (Koawin est ): 16.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 9.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0090 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.008E+008 Log Koc: 8.303 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 = 2.052 (BCF = 112.6) log Kow used: 9.01 (estimated) Volatilization from Water: Henry LC: 6.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+006 hours (7.693E+004 days) Half-Life from Model Lake : 2.014E+007 hours (8.392E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0104 1.09 1000 Water 1.38 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.74e+003 hr
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