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2-Oxo-2-[(propylcarbamoyl)amino]ethyl 5-bromo-2-furoate
CCCNC(=O)NC(=O)COC(=O)c1ccc(o1)Br
InChI=1S/C11H13BrN2O5/c1-2-5-13-11(17)14-9(15)6-18-10(16)7-3-4-8(12)19-7/h3-4H,2,5-6H2,1H3,(H2,13,14,15,17)
IFFPLBZFSAXYRW-UHFFFAOYSA-N
CSID:3607646, http://www.chemspider.com/Chemical-Structure.3607646.html (accessed 23:46, May 9, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.92 (Adapted Stein & Brown method) Melting Pt (deg C): 211.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-010 (Modified Grain method) Subcooled liquid VP: 3.28E-008 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): 23.65 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.413E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -10.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6528 Biowin2 (Non-Linear Model) : 0.6637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4672 (weeks-months) Biowin4 (Primary Survey Model) : 3.4425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3967 Biowin6 (MITI Non-Linear Model): 0.1687 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8155 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): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: 9.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3887 E-12 cm3/molecule-sec Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.381 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180 Log Koc: 2.255 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.572 (BCF = 37.3) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 5.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+009 hours (8.037E+007 days) Half-Life from Model Lake : 2.104E+010 hours (8.768E+008 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.000164 14.8 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr
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