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N-Cyclopropyl-1-(4-methyl-2-pyrimidinyl)-4-piperidinecarboxamide
Cc1ccnc(n1)N2CCC(CC2)C(=O)NC3CC3
InChI=1S/C14H20N4O/c1-10-4-7-15-14(16-10)18-8-5-11(6-9-18)13(19)17-12-2-3-12/h4,7,11-12H,2-3,5-6,8-9H2,1H3,(H,17,19)
PQUAJTPIGPKDKZ-UHFFFAOYSA-N
CSID:2474308, http://www.chemspider.com/Chemical-Structure.2474308.html (accessed 06:52, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.34 (Adapted Stein & Brown method) Melting Pt (deg C): 180.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 348.9 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.593E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -8.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6832 Biowin2 (Non-Linear Model) : 0.5884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2400 (months ) Biowin4 (Primary Survey Model) : 3.3210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1806 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0105 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 10.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5936 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.88 Log Koc: 1.902 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 = 0.899 (BCF = 7.926) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.944E+007 hours (8.099E+005 days) Half-Life from Model Lake : 2.12E+008 hours (8.835E+006 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.000575 3.07 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0939 1.3e+004 0 Persistence Time: 1.97e+003 hr
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