Try beta.chemspider
N-Isopropyl-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CC(C)NC(=O)CCCn1cc(cn1)[N+](=O)[O-]
InChI=1S/C10H16N4O3/c1-8(2)12-10(15)4-3-5-13-7-9(6-11-13)14(16)17/h6-8H,3-5H2,1-2H3,(H,12,15)
NNUDPOOMDGDABF-UHFFFAOYSA-N
CSID:1244332, http://www.chemspider.com/Chemical-Structure.1244332.html (accessed 08:45, Apr 23, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.78 (Adapted Stein & Brown method) Melting Pt (deg C): 169.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-007 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 2325 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.189E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -10.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5383 Biowin2 (Non-Linear Model) : 0.4451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4444 (weeks-months) Biowin4 (Primary Survey Model) : 3.5981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0512 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3837 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): 0.000677 Pa (5.08E-006 mm Hg) Log Koa (Koawin est ): 11.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00443 Octanol/air (Koa) model: 0.115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.138 Mackay model : 0.262 Octanol/air (Koa) model: 0.902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7787 E-12 cm3/molecule-sec Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 217.6 Log Koc: 2.338 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: 0.79 (estimated) Volatilization from Water: Henry LC: 3.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.818E+009 hours (1.174E+008 days) Half-Life from Model Lake : 3.075E+010 hours (1.281E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.17e-006 10.4 1000 Water 42.6 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight