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N-Butyl-4-(butyrylamino)butanamide
CCCCNC(=O)CCCNC(=O)CCC
InChI=1S/C12H24N2O2/c1-3-5-9-13-12(16)8-6-10-14-11(15)7-4-2/h3-10H2,1-2H3,(H,13,16)(H,14,15)
XINVHMDEILNBAV-UHFFFAOYSA-N
CSID:49491, http://www.chemspider.com/Chemical-Structure.49491.html (accessed 03:02, Apr 30, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.06 (Adapted Stein & Brown method) Melting Pt (deg C): 181.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-008 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 2861 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28528 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.972E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -8.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1676 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8845 (weeks ) Biowin4 (Primary Survey Model) : 4.1982 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6822 Biowin6 (MITI Non-Linear Model): 0.7650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5686 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000163 Pa (1.22E-006 mm Hg) Log Koa (Koawin est ): 9.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0184 Octanol/air (Koa) model: 0.00103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.4 Mackay model : 0.596 Octanol/air (Koa) model: 0.0763 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1630 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.870 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 704.5 Log Koc: 2.848 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 = 0.234 (BCF = 1.713) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 9.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.382E+006 hours (3.909E+005 days) Half-Life from Model Lake : 1.023E+008 hours (4.265E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00388 7.74 1000 Water 32.6 360 1000 Soil 67.3 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 623 hr
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