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N~2~,N~2~-Bis(carboxymethyl)-N~6~-dodecanoyllysine
O=C(O)CN(C(C(=O)O)CCCCNC(=O)CCCCCCCCCCC)CC(=O)O
InChI=1S/C22H40N2O7/c1-2-3-4-5-6-7-8-9-10-14-19(25)23-15-12-11-13-18(22(30)31)24(16-20(26)27)17-21(28)29/h18H,2-17H2,1H3,(H,23,25)(H,26,27)(H,28,29)(H,30,31)
NLQGSNCDNRZOIR-UHFFFAOYSA-N
CSID:9560160, http://www.chemspider.com/Chemical-Structure.9560160.html (accessed 03:29, May 7, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.19 (Adapted Stein & Brown method) Melting Pt (deg C): 336.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-017 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.7706 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.824E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -19.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8673 Biowin2 (Non-Linear Model) : 0.7185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5495 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7152 Biowin6 (MITI Non-Linear Model): 0.4832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3936 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): 1.72E-011 Pa (1.29E-013 mm Hg) Log Koa (Koawin est ): 20.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+005 Octanol/air (Koa) model: 8.24E+007 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 = 128.2318 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 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 : 2.625E+005 Log Koc: 5.419 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 = 0.500 (BCF = 3.162) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 2.1E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.878E+017 hours (2.449E+016 days) Half-Life from Model Lake : 6.413E+018 hours (2.672E+017 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.37e-006 2 1000 Water 27.5 208 1000 Soil 72.5 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 417 hr
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