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N,N-Diphenylalanine
CC(C(=O)O)N(C1=CC=CC=C1)C2=CC=CC=C2
InChI=1S/C15H15NO2/c1-12(15(17)18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)
SAUDSWFPPKSVMK-UHFFFAOYSA-N
Date of deprecation: 13:37, Dec 7, 2017 Reason for deprecation: Deprecate record: Name-to-structure conversion error. Diphenylalanine can refer to either a peptide of two phenylalanines, or an unnatural amino acid comprising phenylalanine with a second benzene attached to the same carbon - not this structure.
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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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.58 (Adapted Stein & Brown method) Melting Pt (deg C): 135.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method) Subcooled liquid VP: 2.45E-005 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): 65.91 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.12 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 : 4.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.152E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -6.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.8321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8198 (weeks ) Biowin4 (Primary Survey Model) : 3.6070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1225 Biowin6 (MITI Non-Linear Model): 0.0463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8154 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): 0.00327 Pa (2.45E-005 mm Hg) Log Koa (Koawin est ): 10.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000918 Octanol/air (Koa) model: 0.00458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0321 Mackay model : 0.0684 Octanol/air (Koa) model: 0.268 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.2188 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 394.6 Log Koc: 2.596 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: 3.51 (estimated) Volatilization from Water: Henry LC: 4.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.145E+005 hours (8937 days) Half-Life from Model Lake : 2.34E+006 hours (9.75E+004 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0468 1.2 1000 Water 19.4 360 1000 Soil 79.7 720 1000 Sediment 0.879 3.24e+003 0 Persistence Time: 620 hr
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