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- 1 of 1 defined stereocentres
N~1~,N~5~-Dibutyl-N~2~-dodecanoyl-L-glutamamide
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC
InChI=1S/C25H49N3O3/c1-4-7-10-11-12-13-14-15-16-17-24(30)28-22(25(31)27-21-9-6-3)18-19-23(29)26-20-8-5-2/h22H,4-21H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t22-/m0/s1
QIVRABJQTNPYAI-QFIPXVFZSA-N
CSID:101619, http://www.chemspider.com/Chemical-Structure.101619.html (accessed 15:39, Apr 23, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.15 (Adapted Stein & Brown method) Melting Pt (deg C): 293.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-016 (Modified Grain method) Subcooled liquid VP: 8.18E-013 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): 0.02289 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -12.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4940 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9599 (weeks ) Biowin4 (Primary Survey Model) : 4.6369 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6240 Biowin6 (MITI Non-Linear Model): 0.5447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7575 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): 1.09E-010 Pa (8.18E-013 mm Hg) Log Koa (Koawin est ): 17.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+004 Octanol/air (Koa) model: 2.17E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.3334 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.244E+006 Log Koc: 6.628 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 = 2.699 (BCF = 499.8) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.646E+010 hours (3.602E+009 days) Half-Life from Model Lake : 9.432E+011 hours (3.93E+010 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.118 3.65 1000 Water 9.17 360 1000 Soil 48.2 720 1000 Sediment 42.5 3.24e+003 0 Persistence Time: 938 hr
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