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2-Propyn-1-yl 3,5-dinitrobenzoate
C#CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C10H6N2O6/c1-2-3-18-10(13)7-4-8(11(14)15)6-9(5-7)12(16)17/h1,4-6H,3H2
YBKJIXGRDWJQTE-UHFFFAOYSA-N
CSID:460166, http://www.chemspider.com/Chemical-Structure.460166.html (accessed 21:01, May 14, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.52 (Adapted Stein & Brown method) Melting Pt (deg C): 137.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-006 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 357.5 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1925 Biowin2 (Non-Linear Model) : 0.1852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4474 (weeks-months) Biowin4 (Primary Survey Model) : 3.4990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0105 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3195 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): 0.00457 Pa (3.43E-005 mm Hg) Log Koa (Koawin est ): 9.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000656 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0499 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4978 E-12 cm3/molecule-sec Half-Life = 1.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.104 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 350.8 Log Koc: 2.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.858E+003 L/mol-sec Kb Half-Life at pH 8: 6.218 minutes Kb Half-Life at pH 7: 1.036 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.589 (BCF = 3.883) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.848E+006 hours (3.27E+005 days) Half-Life from Model Lake : 8.561E+007 hours (3.567E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.00131 30.1 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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