Try beta.chemspider
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
Cc1c(c(on1)C)COC(=O)Cn2c(c(c(n2)C)[N+](=O)[O-])C
InChI=1S/C13H16N4O5/c1-7-11(10(4)22-15-7)6-21-12(18)5-16-9(3)13(17(19)20)8(2)14-16/h5-6H2,1-4H3
MPBTVLAILNXSFS-UHFFFAOYSA-N
CSID:1913457, http://www.chemspider.com/Chemical-Structure.1913457.html (accessed 23:22, Jul 5, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.14 (Adapted Stein & Brown method) Melting Pt (deg C): 172.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 3.55E-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): 74.45 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 295.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.667E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -10.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6886 Biowin2 (Non-Linear Model) : 0.9249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1891 (months ) Biowin4 (Primary Survey Model) : 3.2494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1107 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6746 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): 0.000473 Pa (3.55E-006 mm Hg) Log Koa (Koawin est ): 12.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00634 Octanol/air (Koa) model: 0.774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.186 Mackay model : 0.336 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4279 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec Kb Half-Life at pH 8: 11.824 days Kb Half-Life at pH 7: 118.245 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.904 (BCF = 8.012) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 9.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+009 hours (4.591E+007 days) Half-Life from Model Lake : 1.202E+010 hours (5.008E+008 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 8.37e-006 5.41 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.97e+003 hr
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