Try beta.chemspider
17-Benzyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13,15,18-octaene
c1ccc(cc1)Cn2cc3c(c2)C4c5ccccc5C3c6c4cccc6
InChI=1S/C25H19N/c1-2-8-17(9-3-1)14-26-15-22-23(16-26)25-19-11-5-4-10-18(19)24(22)20-12-6-7-13-21(20)25/h1-13,15-16,24-25H,14H2
JSZACWSLFYNYHD-UHFFFAOYSA-N
CSID:532100, http://www.chemspider.com/Chemical-Structure.532100.html (accessed 03:03, Aug 1, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.14 (Adapted Stein & Brown method) Melting Pt (deg C): 195.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-009 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.004448 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7096e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.433E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -6.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8262 Biowin2 (Non-Linear Model) : 0.7733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3346 (weeks-months) Biowin4 (Primary Survey Model) : 3.2345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2318 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5473 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): 2.92E-005 Pa (2.19E-007 mm Hg) Log Koa (Koawin est ): 12.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 0.368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.8140 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.034E+007 Log Koc: 7.482 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 = 3.928 (BCF = 8481) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.402E+004 hours (2668 days) Half-Life from Model Lake : 6.986E+005 hours (2.911E+004 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.0215 1.25 1000 Water 3.98 900 1000 Soil 36.7 1.8e+003 1000 Sediment 59.3 8.1e+003 0 Persistence Time: 2.53e+003 hr
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