ChemSpider 2D Image | 3-(2-Oxo-1,2-dihydro-4-quinolinyl)alanine | C12H12N2O3

3-(2-Oxo-1,2-dihydro-4-quinolinyl)alanine

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID8418502

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Amino-3-(1,2-dihydro-2-oxoquinoline-4-yl)propanoic acid
2-Amino-3-(1,2-dihydro-2-oxoquinoline-4-yl)propionic acid
3-(2-Oxo-1,2-dihydro-4-chinolinyl)alanin [German] [ACD/IUPAC Name]
3-(2-Oxo-1,2-dihydro-4-quinoléinyl)alanine [French] [ACD/IUPAC Name]
3-(2-Oxo-1,2-dihydro-4-quinolinyl)alanine [ACD/IUPAC Name]
3-(2-Oxo-1,2-dihydroquinolin-4-yl)alanine
4-Quinolinepropanoic acid, α-amino-1,2-dihydro-2-oxo- [ACD/Index Name]
5162-90-3 [RN]
MFCD04039159 [MDL number]
132210-24-3 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00038035 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): -2.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 172.8±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) =  -1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  577.6
       log Kow used: -1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5344.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.96  (KowWin est)
  Log Kaw used:  -15.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0737
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0208  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0372
 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):  4.79E-006 Pa (3.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8327 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.42
      Log Koc:  1.454 

 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: -1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.249E+013  hours   (1.77E+012 days)
    Half-Life from Model Lake : 4.635E+014  hours   (1.931E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.94e-008       1.08         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement