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4-(1H-Indol-2-yl)aniline
c1ccc2c(c1)cc([nH]2)c3ccc(cc3)N
InChI=1S/C14H12N2/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H,15H2
BBYJHUAEFSHMHU-UHFFFAOYSA-N
CSID:28617, http://www.chemspider.com/Chemical-Structure.28617.html (accessed 14:47, Apr 26, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.10 (Adapted Stein & Brown method) Melting Pt (deg C): 155.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-007 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 131.9 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-011 atm-m3/mole Group Method: 6.43E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.591E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -9.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4146 Biowin2 (Non-Linear Model) : 0.1352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months) Biowin4 (Primary Survey Model) : 3.4389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0088 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3006 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): 0.000629 Pa (4.72E-006 mm Hg) Log Koa (Koawin est ): 11.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00477 Octanol/air (Koa) model: 0.199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.9024 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.812 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.018E+004 Log Koc: 4.008 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 = 1.534 (BCF = 34.23) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 6.43E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.314E+007 hours (5.475E+005 days) Half-Life from Model Lake : 1.433E+008 hours (5.973E+006 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.000595 0.927 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.244 8.1e+003 0 Persistence Time: 1.74e+003 hr
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