N-[3-(Dimethylamino)propyl]-3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
Cc1c(c(n(n1)CCC(=O)NCCCN(C)C)C)[N+](=O)[O-]
InChI=1S/C13H23N5O3/c1-10-13(18(20)21)11(2)17(15-10)9-6-12(19)14-7-5-8-16(3)4/h5-9H2,1-4H3,(H,14,19)
JGLUOGYLLLIFMA-UHFFFAOYSA-N
CSID:12512952, http://www.chemspider.com/Chemical-Structure.12512952.html (accessed 01:10, Mar 19, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.86 (Adapted Stein & Brown method) Melting Pt (deg C): 194.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-009 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 1391 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -14.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4152 Biowin2 (Non-Linear Model) : 0.1091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9137 (months ) Biowin4 (Primary Survey Model) : 3.0907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0125 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7935 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): 3.32E-005 Pa (2.49E-007 mm Hg) Log Koa (Koawin est ): 14.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0904 Octanol/air (Koa) model: 192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6131 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 875.9 Log Koc: 2.942 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: 0.67 (estimated) Volatilization from Water: Henry LC: 1.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.915E+012 hours (2.881E+011 days) Half-Life from Model Lake : 7.544E+013 hours (3.143E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 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 9.1e-009 1.95 1000 Water 46.3 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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