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- Charge
- 1 of 1 defined stereocentres
(2S)-3-Phenyl-2-[(phenylacetyl)amino]propanoate
[O-]C(=O)[C@@H](NC(=O)Cc1ccccc1)Cc2ccccc2
InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/p-1/t15-/m0/s1
LIIPHJDKZNTNII-HNNXBMFYSA-M
CSID:5730864, http://www.chemspider.com/Chemical-Structure.5730864.html (accessed 12:32, Jun 29, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.75 (Adapted Stein & Brown method) Melting Pt (deg C): 207.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-010 (Modified Grain method) Subcooled liquid VP: 5.28E-008 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): 61.01 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 542.33 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 : 3.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.770E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2610 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7778 (weeks ) Biowin4 (Primary Survey Model) : 3.9027 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0971 Biowin6 (MITI Non-Linear Model): 0.0584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4724 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): 7.04E-006 Pa (5.28E-008 mm Hg) Log Koa (Koawin est ): 14.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.426 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8970 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.155 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2151 Log Koc: 3.333 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: 2.81 (estimated) Volatilization from Water: Henry LC: 3.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.129E+010 hours (1.304E+009 days) Half-Life from Model Lake : 3.413E+011 hours (1.422E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 1.34e-005 10.3 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.205 3.24e+003 0 Persistence Time: 768 hr
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