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2-Isopropyl-2-(1-naphthyl)-5-(1-piperidinyl)pentanenitrile
CC(C)C(CCCN1CCCCC1)(C#N)c2cccc3c2cccc3
InChI=1S/C23H30N2/c1-19(2)23(18-24,14-9-17-25-15-6-3-7-16-25)22-13-8-11-20-10-4-5-12-21(20)22/h4-5,8,10-13,19H,3,6-7,9,14-17H2,1-2H3
PSHNFVQADQZHDI-UHFFFAOYSA-N
CSID:24105, http://www.chemspider.com/Chemical-Structure.24105.html (accessed 19:09, May 16, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.30 (Adapted Stein & Brown method) Melting Pt (deg C): 179.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-009 (Modified Grain method) Subcooled liquid VP: 3.06E-007 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): 0.2797 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -7.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5061 Biowin2 (Non-Linear Model) : 0.2605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9107 (months ) Biowin4 (Primary Survey Model) : 2.8585 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0260 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0881 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): 4.08E-005 Pa (3.06E-007 mm Hg) Log Koa (Koawin est ): 13.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0735 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.855 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4257 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.996E+005 Log Koc: 6.000 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 = 3.972 (BCF = 9372) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 6.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+006 hours (6.62E+004 days) Half-Life from Model Lake : 1.733E+007 hours (7.222E+005 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00552 1.65 1000 Water 2.4 1.44e+003 1000 Soil 45.7 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 4.83e+003 hr
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