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1-Benzyl-4-hydroxy-4-piperidinecarbonitrile
c1ccc(cc1)CN2CCC(CC2)(C#N)O
InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2
XQRLXUYZKZXSBN-UHFFFAOYSA-N
CSID:72434, http://www.chemspider.com/Chemical-Structure.72434.html (accessed 22:31, May 9, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.17 (Adapted Stein & Brown method) Melting Pt (deg C): 127.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-007 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 1.679e+004 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6078e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.983E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -7.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6905 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1939 (months ) Biowin4 (Primary Survey Model) : 3.0339 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1874 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3194 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 9.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 0.000358 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 0.0278 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7704 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.6 Log Koc: 2.113 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 = 0.269 (BCF = 1.857) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 3.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.823E+006 hours (1.176E+005 days) Half-Life from Model Lake : 3.08E+007 hours (1.283E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00403 2.34 1000 Water 39.6 1.44e+003 1000 Soil 60.3 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.34e+003 hr
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