Try beta.chemspider
1,6-Pyrenediamine
c1cc2c(ccc3c2c4c1ccc(c4cc3)N)N
InChI=1S/C16H12N2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H,17-18H2
OWJJRQSAIMYXQJ-UHFFFAOYSA-N
CSID:128944, http://www.chemspider.com/Chemical-Structure.128944.html (accessed 18:36, May 21, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.00 (Adapted Stein & Brown method) Melting Pt (deg C): 191.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-009 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 5.181 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: 4.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.492E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4878 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5936 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2286 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4830 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): 4.39E-005 Pa (3.29E-007 mm Hg) Log Koa (Koawin est ): 13.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0684 Octanol/air (Koa) model: 7.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.712 Mackay model : 0.845 Octanol/air (Koa) model: 0.998 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): 0.779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.897E+005 Log Koc: 5.278 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 = 1.686 (BCF = 48.55) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 4.88E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.829E+009 hours (7.619E+007 days) Half-Life from Model Lake : 1.995E+010 hours (8.312E+008 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 4.36e-006 1.28 1000 Water 6.26 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.228 3.89e+004 0 Persistence Time: 6.77e+003 hr
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