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4-(Di-1H-indol-3-ylmethyl)benzonitrile
N#Cc1ccc(cc1)C(c3c2ccccc2nc3)c5c4ccccc4nc5
InChI=1S/C24H17N3/c25-13-16-9-11-17(12-10-16)24(20-14-26-22-7-3-1-5-18(20)22)21-15-27-23-8-4-2-6-19(21)23/h1-12,14-15,24,26-27H
OPSOCPWQAFNZGC-UHFFFAOYSA-N
CSID:9362191, http://www.chemspider.com/Chemical-Structure.9362191.html (accessed 22:55, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.66 (Adapted Stein & Brown method) Melting Pt (deg C): 236.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-009 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): 0.004902 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0009276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.388E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9438 Biowin2 (Non-Linear Model) : 0.9643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2742 (weeks-months) Biowin4 (Primary Survey Model) : 3.2128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1445 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5813 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 17.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 2.11E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.7568 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.96E+006 Log Koc: 6.998 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 = 3.576 (BCF = 3765) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+011 hours (4.502E+009 days) Half-Life from Model Lake : 1.179E+012 hours (4.911E+010 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 5.17e-005 1.27 1000 Water 5.19 900 1000 Soil 58.4 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 2.81e+003 hr
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