Try beta.chemspider
N-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-1-(methylsulfonyl)-3-piperidinecarboxamide
CCn1cc(cn1)CNC(=O)C2CCCN(C2)S(=O)(=O)C
InChI=1S/C13H22N4O3S/c1-3-16-9-11(8-15-16)7-14-13(18)12-5-4-6-17(10-12)21(2,19)20/h8-9,12H,3-7,10H2,1-2H3,(H,14,18)
PVADPESKZNWNSH-UHFFFAOYSA-N
CSID:12534874, http://www.chemspider.com/Chemical-Structure.12534874.html (accessed 18:01, May 21, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.84 (Adapted Stein & Brown method) Melting Pt (deg C): 210.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-010 (Modified Grain method) Subcooled liquid VP: 3.5E-008 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): 351.6 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2425e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.389E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -12.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8080 Biowin2 (Non-Linear Model) : 0.7748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4502 (weeks-months) Biowin4 (Primary Survey Model) : 3.5996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0057 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5037 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): 4.67E-006 Pa (3.5E-008 mm Hg) Log Koa (Koawin est ): 12.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.643 Octanol/air (Koa) model: 1.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.6010 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 687.3 Log Koc: 2.837 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: 0.17 (estimated) Volatilization from Water: Henry LC: 5.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.891E+011 hours (7.879E+009 days) Half-Life from Model Lake : 2.063E+012 hours (8.595E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.75e-006 1.67 1000 Water 45.5 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight