Try beta.chemspider
- 1 of 1 defined stereocentres
N-Tetradecanoyl-D-phenylalanine
CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)24-21(23(26)27)19-20-16-13-12-14-17-20/h12-14,16-17,21H,2-11,15,18-19H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1
GFNNQTYRJPFJGX-OAQYLSRUSA-N
CSID:447259, http://www.chemspider.com/Chemical-Structure.447259.html (accessed 10:28, Apr 26, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.84 (Adapted Stein & Brown method) Melting Pt (deg C): 233.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-011 (Modified Grain method) Subcooled liquid VP: 2.1E-009 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): 0.004592 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070379 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 : 1.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.302E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -9.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1428 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9251 (weeks ) Biowin4 (Primary Survey Model) : 4.1023 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4308 Biowin6 (MITI Non-Linear Model): 0.3217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1770 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): 2.8E-007 Pa (2.1E-009 mm Hg) Log Koa (Koawin est ): 16.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 5.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7270 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.286E+004 Log Koc: 4.918 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 = 1.750 (BCF = 56.23) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.698E+007 hours (4.041E+006 days) Half-Life from Model Lake : 1.058E+009 hours (4.408E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0481 6.63 1000 Water 3.62 360 1000 Soil 38.9 720 1000 Sediment 57.4 3.24e+003 0 Persistence Time: 1.49e+003 hr
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