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Ethyl 5-acetamido-4-nitro-2-furoate
CCOC(=O)c1cc(c(o1)NC(=O)C)[N+](=O)[O-]
InChI=1S/C9H10N2O6/c1-3-16-9(13)7-4-6(11(14)15)8(17-7)10-5(2)12/h4H,3H2,1-2H3,(H,10,12)
JGVCKKJUQMUQRN-UHFFFAOYSA-N
CSID:128657, http://www.chemspider.com/Chemical-Structure.128657.html (accessed 04:58, Jun 1, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.45 (Adapted Stein & Brown method) Melting Pt (deg C): 167.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-007 (Modified Grain method) Subcooled liquid VP: 7.25E-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): 5185 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25480 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7115 Biowin2 (Non-Linear Model) : 0.9788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5804 (weeks-months) Biowin4 (Primary Survey Model) : 3.8243 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3329 Biowin6 (MITI Non-Linear Model): 0.0498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0026 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): 0.000967 Pa (7.25E-006 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0031 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1821 E-12 cm3/molecule-sec Half-Life = 4.902 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.02 Log Koc: 1.323 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec Kb Half-Life at pH 8: 81.074 days Kb Half-Life at pH 7: 2.220 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.37 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.381E+009 hours (1.825E+008 days) Half-Life from Model Lake : 4.779E+010 hours (1.991E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 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 3.26e-006 118 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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