6-Chrysenamine
c1ccc2c(c1)ccc3c2cc(c4c3cccc4)N
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2
KIVUHCNVDWYUNP-UHFFFAOYSA-N
CSID:16579, http://www.chemspider.com/Chemical-Structure.16579.html (accessed 00:52, Apr 18, 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) = 4.60 Log Kow (Exper. database match) = 4.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.76 (Adapted Stein & Brown method) Melting Pt (deg C): 168.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-009 (Modified Grain method) MP (exp database): 210.5 deg C Subcooled liquid VP: 7.86E-007 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): 0.1095 log Kow used: 4.99 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.155 mg/L (25 deg C) Exper. Ref: MEANS,JC ET AL. (1982) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27295 mg/L Wat Sol (Exper. database match) = 0.16 Exper. Ref: MEANS,JC ET AL. (1982) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-009 atm-m3/mole Group Method: 7.22E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.462E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (exp database) Log Kaw used: -7.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2593 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7272 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6861 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0790 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4915 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): 0.000105 Pa (7.86E-007 mm Hg) Log Koa (Koawin est ): 12.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0286 Octanol/air (Koa) model: 0.331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.508 Mackay model : 0.696 Octanol/air (Koa) model: 0.964 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): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.903E+005 Log Koc: 5.591 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 = 3.142 (BCF = 1388) log Kow used: 4.99 (expkow database) Volatilization from Water: Henry LC: 7.22E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.265E+006 hours (5.27E+004 days) Half-Life from Model Lake : 1.38E+007 hours (5.75E+005 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.00347 1.28 1000 Water 3.42 4.32e+003 1000 Soil 80.3 8.64e+003 1000 Sediment 16.2 3.89e+004 0 Persistence Time: 7.73e+003 hr
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