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N-[1-(Diethylamino)-2-propanyl]-3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CCN(CC)CC(C)NC(=O)CCn1c(c(c(n1)C)[N+](=O)[O-])C
InChI=1S/C15H27N5O3/c1-6-18(7-2)10-11(3)16-14(21)8-9-19-13(5)15(20(22)23)12(4)17-19/h11H,6-10H2,1-5H3,(H,16,21)
LVSLIWSLLUONAT-UHFFFAOYSA-N
CSID:12513855, http://www.chemspider.com/Chemical-Structure.12513855.html (accessed 15:34, Jun 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.07 (Adapted Stein & Brown method) Melting Pt (deg C): 202.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 159.3 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -13.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4018 Biowin2 (Non-Linear Model) : 0.0760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8517 (months ) Biowin4 (Primary Survey Model) : 3.0502 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1212 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0389 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): 1.31E-005 Pa (9.79E-008 mm Hg) Log Koa (Koawin est ): 15.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.23 Octanol/air (Koa) model: 885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.6179 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2872 Log Koc: 3.458 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 = 0.515 (BCF = 3.272) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 2.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.094E+012 hours (1.706E+011 days) Half-Life from Model Lake : 4.466E+013 hours (1.861E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 2.99e-008 1.7 1000 Water 32.8 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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