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1-Benzyl-4-(cyclohexylamino)-4-piperidinecarbonitrile
c1ccc(cc1)CN2CCC(CC2)(C#N)NC3CCCCC3
InChI=1S/C19H27N3/c20-16-19(21-18-9-5-2-6-10-18)11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1,3-4,7-8,18,21H,2,5-6,9-15H2
MNEJRCLOVDRIAQ-UHFFFAOYSA-N
CSID:63590, http://www.chemspider.com/Chemical-Structure.63590.html (accessed 05:15, Jun 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.37 (Adapted Stein & Brown method) Melting Pt (deg C): 163.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-008 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 27.65 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2065.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -10.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8057 Biowin2 (Non-Linear Model) : 0.9162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0390 (months ) Biowin4 (Primary Survey Model) : 2.9601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0903 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7027 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): 0.000297 Pa (2.23E-006 mm Hg) Log Koa (Koawin est ): 14.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.267 Mackay model : 0.447 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0864 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.101E+004 Log Koc: 4.322 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 = 2.370 (BCF = 234.6) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 5.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.949E+009 hours (8.122E+007 days) Half-Life from Model Lake : 2.127E+010 hours (8.861E+008 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 3.52e-006 1.86 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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