Try beta.chemspider
7-Hexyl-1,2,3,4,5,8,9,10,11,12-decahydrodicyclohepta[b,d]pyridine
n1c(c3c(c2c1CCCCC2)CCCCC3)CCCCCC
InChI=1S/C21H33N/c1-2-3-4-10-15-20-18-13-8-5-7-12-17(18)19-14-9-6-11-16-21(19)22-20/h2-16H2,1H3
QJGCOJTTZLZXEQ-UHFFFAOYSA-N
CSID:9555941, http://www.chemspider.com/Chemical-Structure.9555941.html (accessed 06:26, 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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.50 (Adapted Stein & Brown method) Melting Pt (deg C): 144.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 0.008843 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-005 atm-m3/mole Group Method: 1.31E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.463E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -2.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8322 Biowin2 (Non-Linear Model) : 0.8638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2472 (months ) Biowin4 (Primary Survey Model) : 3.3233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1744 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1452 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 11.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.0622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2036 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.225E+005 Log Koc: 5.718 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 = 2.456 (BCF = 285.7) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 79.11 hours (3.296 days) Half-Life from Model Lake : 1008 hours (42.01 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0792 9.1 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.73e+003 hr
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