Try beta.chemspider
- Double-bond stereo
(5Z)-N-(9H-Fluoren-2-yl)-7-methyl-5H-indeno[1,2-b]pyridin-5-imine
Cc1ccc-2c(c1)/C(=N/c3ccc-4c(c3)Cc5c4cccc5)/c6c2nccc6
InChI=1S/C26H18N2/c1-16-8-10-22-24(13-16)26(23-7-4-12-27-25(22)23)28-19-9-11-21-18(15-19)14-17-5-2-3-6-20(17)21/h2-13,15H,14H2,1H3/b28-26+
KLPNPNOIPOOVCG-BYCLXTJYSA-N
CSID:1424231, http://www.chemspider.com/Chemical-Structure.1424231.html (accessed 18:01, Jul 3, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.04 (Adapted Stein & Brown method) Melting Pt (deg C): 217.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method) Subcooled liquid VP: 1.53E-008 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): 0.001301 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.930E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -7.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5317 Biowin2 (Non-Linear Model) : 0.0714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0432 (months ) Biowin4 (Primary Survey Model) : 3.1748 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3012 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1913 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): 2.04E-006 Pa (1.53E-008 mm Hg) Log Koa (Koawin est ): 14.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47 Octanol/air (Koa) model: 30.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.9116 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.074E+007 Log Koc: 7.031 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 = 4.274 (BCF = 1.879e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 5.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.938E+006 hours (8.075E+004 days) Half-Life from Model Lake : 2.114E+007 hours (8.809E+005 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.00814 0.826 1000 Water 1.97 1.44e+003 1000 Soil 33.9 2.88e+003 1000 Sediment 64.1 1.3e+004 0 Persistence Time: 4.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight