Try beta.chemspider
Cyclopenta[4,5]azepino[2,1,7-cd]pyrrolizine
c1cc-2cc3ccc4n3c(cc4)cc2c1
InChI=1S/C14H9N/c1-2-10-8-13-6-4-12-5-7-14(15(12)13)9-11(10)3-1/h1-9H
NCTLVUDKEUVIDI-UHFFFAOYSA-N
CSID:124722, http://www.chemspider.com/Chemical-Structure.124722.html (accessed 12:21, Apr 26, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.85 (Adapted Stein & Brown method) Melting Pt (deg C): 95.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000216 (Modified Grain method) Subcooled liquid VP: 0.00104 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): 34.31 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -3.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6565 Biowin2 (Non-Linear Model) : 0.5728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7766 (weeks ) Biowin4 (Primary Survey Model) : 3.5718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2030 Biowin6 (MITI Non-Linear Model): 0.0721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1306 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): 0.139 Pa (0.00104 mm Hg) Log Koa (Koawin est ): 7.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-005 Octanol/air (Koa) model: 4.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000781 Mackay model : 0.00173 Octanol/air (Koa) model: 0.00039 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 428.7795 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.961 Min Ozone Reaction: OVERALL Ozone Rate Constant = 126.535004 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.042 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.686E+004 Log Koc: 4.567 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 = 2.140 (BCF = 138.1) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 6.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 135.7 hours (5.653 days) Half-Life from Model Lake : 1596 hours (66.5 days) Removal In Wastewater Treatment: Total removal: 18.38 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.87 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0169 0.159 1000 Water 24.1 360 1000 Soil 74.3 720 1000 Sediment 1.59 3.24e+003 0 Persistence Time: 463 hr
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