Try beta.chemspider
2,2'-(1H-Indol-3-ylmethylene)bis(3-methyl-1H-indole)
c1cccc2c1c(cn2)C(c4c(c3ccccc3n4)C)c6c(c5ccccc5n6)C
InChI=1S/C27H23N3/c1-16-18-9-3-7-13-23(18)29-26(16)25(21-15-28-22-12-6-5-11-20(21)22)27-17(2)19-10-4-8-14-24(19)30-27/h3-15,25,28-30H,1-2H3
YDUQBBKRXJTZKJ-UHFFFAOYSA-N
CSID:9570054, http://www.chemspider.com/Chemical-Structure.9570054.html (accessed 19:01, Jul 27, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.73 (Adapted Stein & Brown method) Melting Pt (deg C): 254.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-013 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.000211 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7586e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.716E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -14.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7261 Biowin2 (Non-Linear Model) : 0.3120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1139 (months ) Biowin4 (Primary Survey Model) : 3.0802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2666 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2294 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): 1.72E-008 Pa (1.29E-010 mm Hg) Log Koa (Koawin est ): 21.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 174 Octanol/air (Koa) model: 4.13E+008 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 = 202.2120 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 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 : 2.821E+008 Log Koc: 8.450 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 = 4.588 (BCF = 3.868e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 2.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.502E+012 hours (2.293E+011 days) Half-Life from Model Lake : 6.003E+013 hours (2.501E+012 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 5.57e-006 1.27 1000 Water 1.25 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.15e+003 hr
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