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4-(Cyclododecylamino)-4-oxobutanoic acid
C1CCCCCC(CCCCC1)NC(=O)CCC(=O)O
InChI=1S/C16H29NO3/c18-15(12-13-16(19)20)17-14-10-8-6-4-2-1-3-5-7-9-11-14/h14H,1-13H2,(H,17,18)(H,19,20)
PMSRFFMENQFVJY-UHFFFAOYSA-N
CSID:2570966, http://www.chemspider.com/Chemical-Structure.2570966.html (accessed 21:56, May 2, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.62 (Adapted Stein & Brown method) Melting Pt (deg C): 197.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-009 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 3.487 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3417.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.133E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8955 Biowin2 (Non-Linear Model) : 0.9104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8833 (weeks ) Biowin4 (Primary Survey Model) : 4.0298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5050 Biowin6 (MITI Non-Linear Model): 0.4245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7737 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): 2.53E-005 Pa (1.9E-007 mm Hg) Log Koa (Koawin est ): 14.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.118 Octanol/air (Koa) model: 46.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1907 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243.7 Log Koc: 2.387 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: 4.27 (estimated) Volatilization from Water: Henry LC: 2.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.09E+008 hours (1.704E+007 days) Half-Life from Model Lake : 4.462E+009 hours (1.859E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000289 6.9 1000 Water 15.3 360 1000 Soil 81.2 720 1000 Sediment 3.51 3.24e+003 0 Persistence Time: 809 hr
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