Try beta.chemspider
9-Cyclohexyl-1,2,3,3a,4,5,6,7-octahydro-3,11b-diazacyclohepta[jk]fluorene
c1cc2c(cc1C3CCCCC3)c4c5n2CCNC5CCCC4
InChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-5-9-19-21(17)23(20)13-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2
YWYLDQOXACQSKT-UHFFFAOYSA-N
CSID:2346089, http://www.chemspider.com/Chemical-Structure.2346089.html (accessed 23:37, Apr 24, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.89 (Adapted Stein & Brown method) Melting Pt (deg C): 177.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-008 (Modified Grain method) Subcooled liquid VP: 2.17E-006 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): 0.6497 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.573E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -6.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6039 Biowin2 (Non-Linear Model) : 0.1293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2123 (months ) Biowin4 (Primary Survey Model) : 3.0894 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0128 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7098 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 12.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 0.526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9955 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.747E+005 Log Koc: 5.242 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 = 4.020 (BCF = 1.047e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.677E+004 hours (2782 days) Half-Life from Model Lake : 7.286E+005 hours (3.036E+004 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00287 0.249 1000 Water 2.63 1.44e+003 1000 Soil 36 2.88e+003 1000 Sediment 61.4 1.3e+004 0 Persistence Time: 3.99e+003 hr
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