afalanine C11H13NO3 structure – Flashcards

Flashcard maker : Julia Rush

C11H13NO3 structure
Molecular Formula C11H13NO3
Average mass 207.226 Da
Density 1.2±0.1 g/cm3
Boiling Point 453.9±38.0 °C at 760 mmHg
Flash Point 228.3±26.8 °C
Molar Refractivity 54.8±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 48.4±3.0 dyne/cm
Molar Volume 172.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      172 °C Jean-Claude Bradley Open Melting Point Dataset 22212
    • Experimental LogP:

      0.778 Vitas-M STK068257
    • Experimental Solubility:

      DMSO:30mg/mL MedChem Express, HY-B1086
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 025960
      P301+P310; P337+P313 Novochemy
      Warning Novochemy
      Xn Novochemy
    • Target Organs:

      Amino Acids and Derivatives TargetMol T1106
    • Compound Source:

      synthetic ChemMine
    • Bio Activity:

      Amino Acids & Building Blocks TargetMol T1106
      Amino Acids and Derivatives TargetMol T1106
      N-Acetyl-DL-phenylalanine is an antidepressive drug. MedChem Express, HY-B1086
      Others MedChem Express HY-B1086
  • Gas Chromatography
    • Retention Index (Kovats):

      1884 (estimated with error: 89) NIST Spectra mainlib_234278, mainlib_197065, mainlib_26162, replib_130624, replib_257701

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 453.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.3±26.8 °C
Index of Refraction: 1.548
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 172.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.10
 Log Kow (Exper. database match) = 0.93
 Exper. Ref: Green,PG et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 163.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.99E-007 (Modified Grain method)
 MP (exp database): 171-173 deg C
 Subcooled liquid VP: 6.43E-006 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): 6450
 log Kow used: 0.93 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0801e+005 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 : 3.91E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (exp database)
 Log Kaw used: -10.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.726
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1145
 Biowin2 (Non-Linear Model) : 0.9969
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9988 (weeks )
 Biowin4 (Primary Survey Model) : 4.0761 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3386
 Biowin6 (MITI Non-Linear Model): 0.2610
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1712
 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): 0.000857 Pa (6.43E-006 mm Hg)
 Log Koa (Koawin est ): 11.726
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0035 
 Octanol/air (Koa) model: 0.131 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.112 
 Mackay model : 0.219 
 Octanol/air (Koa) model: 0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.4535 E-12 cm3/molecule-sec
 Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.598 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 51.04
 Log Koc: 1.708 

 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: 0.93 (expkow database)

 Volatilization from Water:
 Henry LC: 3.91E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.156E+009 hours (8.982E+007 days)
 Half-Life from Model Lake : 2.352E+010 hours (9.798E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 1.05e-005 13.2 1000 
 Water 35.1 360 1000 
 Soil 64.8 720 1000 
 Sediment 0.0695 3.24e+003 0 
 Persistence Time: 606 hr


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