Try beta.chemspider
Ethyl (4-cyano-3-nitro-1H-pyrazol-1-yl)acetate
CCOC(=O)Cn1cc(c(n1)[N+](=O)[O-])C#N
InChI=1S/C8H8N4O4/c1-2-16-7(13)5-11-4-6(3-9)8(10-11)12(14)15/h4H,2,5H2,1H3
FZBWYRAIGIHQLZ-UHFFFAOYSA-N
CSID:2253654, http://www.chemspider.com/Chemical-Structure.2253654.html (accessed 15:45, May 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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.69 (Adapted Stein & Brown method) Melting Pt (deg C): 141.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-006 (Modified Grain method) Subcooled liquid VP: 8.66E-005 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): 7205 log Kow used: 0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7952.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.362E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -9.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8170 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5920 (weeks-months) Biowin4 (Primary Survey Model) : 3.5797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3805 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6708 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): 0.0115 Pa (8.66E-005 mm Hg) Log Koa (Koawin est ): 9.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00026 Octanol/air (Koa) model: 0.000632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0093 Mackay model : 0.0204 Octanol/air (Koa) model: 0.0482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5402 E-12 cm3/molecule-sec Half-Life = 4.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.6 Log Koc: 1.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.00 (estimated) Volatilization from Water: Henry LC: 9.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.237E+007 hours (3.849E+006 days) Half-Life from Model Lake : 1.008E+009 hours (4.199E+007 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 0.000133 101 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight