2-Pyrenamine
c1cc2ccc3cc(cc4c3c2c(c1)cc4)N
InChI=1S/C16H11N/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,17H2
MFUFBSLEAGDECJ-UHFFFAOYSA-N
CSID:96922, http://www.chemspider.com/Chemical-Structure.96922.html (accessed 09:49, Sep 22, 2023)
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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.43 (Adapted Stein & Brown method) Melting Pt (deg C): 158.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-007 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 1.027 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-009 atm-m3/mole Group Method: 1.20E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.426E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -6.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2469 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7847 (months ) Biowin4 (Primary Survey Model) : 2.7236 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0180 Biowin6 (MITI Non-Linear Model): 0.0200 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): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 10.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 0.0215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 0.632 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.124E+005 Log Koc: 5.051 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 = 2.392 (BCF = 246.8) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.192E+005 hours (2.997E+004 days) Half-Life from Model Lake : 7.846E+006 hours (3.269E+005 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00591 1.28 1000 Water 9.27 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.61e+003 hr
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