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N-[2-(Dimethylamino)ethyl]-1-(2-pyrimidinyl)-4-piperidinecarboxamide
CN(C)CCNC(=O)C1CCN(CC1)c2ncccn2
InChI=1S/C14H23N5O/c1-18(2)11-8-15-13(20)12-4-9-19(10-5-12)14-16-6-3-7-17-14/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,15,20)
AXKXCERLXGTZOQ-UHFFFAOYSA-N
CSID:17483368, http://www.chemspider.com/Chemical-Structure.17483368.html (accessed 04:27, May 8, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.65 (Adapted Stein & Brown method) Melting Pt (deg C): 184.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-008 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 7117 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.846E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -11.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4151 Biowin2 (Non-Linear Model) : 0.0639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0224 (months ) Biowin4 (Primary Survey Model) : 3.0770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0596 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7156 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): 0.000118 Pa (8.87E-007 mm Hg) Log Koa (Koawin est ): 12.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0254 Octanol/air (Koa) model: 0.434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.478 Mackay model : 0.67 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.2412 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 291 Log Koc: 2.464 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 = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 3.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.614E+010 hours (1.089E+009 days) Half-Life from Model Lake : 2.852E+011 hours (1.188E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.48e-007 1.84 1000 Water 47.6 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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