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1-[(Ethylcarbamoyl)amino]-1-oxo-2-propanyl 5-bromo-2-furoate
CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(o1)Br
InChI=1S/C11H13BrN2O5/c1-3-13-11(17)14-9(15)6(2)18-10(16)7-4-5-8(12)19-7/h4-6H,3H2,1-2H3,(H2,13,14,15,17)
ZRJJVGOBYVZURJ-UHFFFAOYSA-N
CSID:2952131, http://www.chemspider.com/Chemical-Structure.2952131.html (accessed 12:54, Apr 25, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.92 (Adapted Stein & Brown method) Melting Pt (deg C): 207.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-010 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 27.33 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 325.1 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]: 9.094E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -10.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.525 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) : 0.2476 Biowin6 (MITI Non-Linear Model): 0.0735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5181 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): 6.57E-006 Pa (4.93E-008 mm Hg) Log Koa (Koawin est ): 13.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.456 Octanol/air (Koa) model: 8.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0961 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.3 Log Koc: 2.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.437E-002 L/mol-sec Kb Half-Life at pH 8: 107.865 days Kb Half-Life at pH 7: 2.953 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.515 (BCF = 32.74) log Kow used: 2.88 (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: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.00011 8 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.76e+003 hr
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