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5-Nitro-2-furyl propiolate
C#CC(=O)Oc1ccc(o1)[N+](=O)[O-]
InChI=1S/C7H3NO5/c1-2-6(9)13-7-4-3-5(12-7)8(10)11/h1,3-4H
VEDQQMIEEPEJIP-UHFFFAOYSA-N
CSID:134008, http://www.chemspider.com/Chemical-Structure.134008.html (accessed 12:48, Jun 29, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.80 (Adapted Stein & Brown method) Melting Pt (deg C): 84.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00187 (Modified Grain method) Subcooled liquid VP: 0.00698 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): 8343 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.341E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -5.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5305 Biowin2 (Non-Linear Model) : 0.8816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7696 (weeks ) Biowin4 (Primary Survey Model) : 3.7070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3459 Biowin6 (MITI Non-Linear Model): 0.0817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6030 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): 0.931 Pa (0.00698 mm Hg) Log Koa (Koawin est ): 6.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E-006 Octanol/air (Koa) model: 2.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000116 Mackay model : 0.000258 Octanol/air (Koa) model: 2.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6703 E-12 cm3/molecule-sec Half-Life = 1.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.734 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.59 Log Koc: 1.942 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.866E+001 L/mol-sec Kb Half-Life at pH 8: 4.980 hours Kb Half-Life at pH 7: 2.075 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 7.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+004 hours (464.4 days) Half-Life from Model Lake : 1.217E+005 hours (5071 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.1 33.3 1000 Water 40.3 360 1000 Soil 58.5 720 1000 Sediment 0.0759 3.24e+003 0 Persistence Time: 480 hr
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