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5-Bromo-N-[3-(sec-butylamino)-3-oxopropyl]-2-furamide
CCC(C)NC(=O)CCNC(=O)c1ccc(o1)Br
InChI=1S/C12H17BrN2O3/c1-3-8(2)15-11(16)6-7-14-12(17)9-4-5-10(13)18-9/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,16)
RJXJMOKFADRGEQ-UHFFFAOYSA-N
CSID:3319930, http://www.chemspider.com/Chemical-Structure.3319930.html (accessed 11:02, Apr 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.35 (Adapted Stein & Brown method) Melting Pt (deg C): 201.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-007 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): 436.9 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -9.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9065 Biowin2 (Non-Linear Model) : 0.9011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2538 (weeks-months) Biowin4 (Primary Survey Model) : 3.6475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3034 Biowin6 (MITI Non-Linear Model): 0.1313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7376 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 11.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 0.0719 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 0.852 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3041 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.5 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.515 (BCF = 3.275) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 3.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.289E+008 hours (1.371E+007 days) Half-Life from Model Lake : 3.588E+009 hours (1.495E+008 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000398 4.19 1000 Water 31.3 900 1000 Soil 68.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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