Try beta.chemspider
2-(Dodecanoylamino)butanoic acid
O=C(NC(C(=O)O)CC)CCCCCCCCCCC
InChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-13-15(18)17-14(4-2)16(19)20/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
RSLJJRNCGLGZLT-UHFFFAOYSA-N
CSID:7993076, http://www.chemspider.com/Chemical-Structure.7993076.html (accessed 22:10, Jun 15, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.08 (Adapted Stein & Brown method) Melting Pt (deg C): 188.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 5.48E-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): 1.194 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.366E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0029 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1771 (weeks ) Biowin4 (Primary Survey Model) : 4.2960 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6645 Biowin6 (MITI Non-Linear Model): 0.7250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0981 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): 7.31E-005 Pa (5.48E-007 mm Hg) Log Koa (Koawin est ): 13.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0411 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.597 Mackay model : 0.767 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2231 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1117 Log Koc: 3.048 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: 4.80 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.075E+006 hours (3.781E+005 days) Half-Life from Model Lake : 9.9E+007 hours (4.125E+006 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.00517 8.22 1000 Water 13.8 360 1000 Soil 76 720 1000 Sediment 10.2 3.24e+003 0 Persistence Time: 860 hr
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