Try beta.chemspider
Benzyl N~2~-benzoyl-N-octyl-alpha-glutaminate
CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)c2ccccc2
InChI=1S/C27H36N2O4/c1-2-3-4-5-6-13-20-28-27(32)24(29-26(31)23-16-11-8-12-17-23)18-19-25(30)33-21-22-14-9-7-10-15-22/h7-12,14-17,24H,2-6,13,18-21H2,1H3,(H,28,32)(H,29,31)
IEPUTDDBFFQFDX-UHFFFAOYSA-N
CSID:4406649, http://www.chemspider.com/Chemical-Structure.4406649.html (accessed 05:30, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.36 (Adapted Stein & Brown method) Melting Pt (deg C): 285.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-015 (Modified Grain method) Subcooled liquid VP: 2.43E-012 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): 0.0453 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.128E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4912 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5731 (weeks-months) Biowin4 (Primary Survey Model) : 4.1134 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3836 Biowin6 (MITI Non-Linear Model): 0.1884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9823 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): 3.24E-010 Pa (2.43E-012 mm Hg) Log Koa (Koawin est ): 16.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+003 Octanol/air (Koa) model: 8.87E+003 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 = 44.3825 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.892 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 : 4.108E+005 Log Koc: 5.614 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec Kb Half-Life at pH 8: 38.228 days Kb Half-Life at pH 7: 1.047 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.358 (BCF = 228) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.886E+009 hours (4.119E+008 days) Half-Life from Model Lake : 1.078E+011 hours (4.493E+009 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.0951 5.78 1000 Water 8.27 900 1000 Soil 58.1 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight