ChemSpider 2D Image | MFCD00671398 | C17H20N2O4

MFCD00671398

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID5383692

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Quinolinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)- [ACD/Index Name]
3-(2-Chinolinyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-alanin [German] [ACD/IUPAC Name]
BOC-β-(2-QUINOLYL)-D-ALA-OH
MFCD00671398
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-3-(2-quinoléinyl)-D-alanine [French] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-(2-quinolinyl)-D-alanine [ACD/IUPAC Name]
(R)-2-((tert-Butoxycarbonyl)amino)-3-(quinolin-2-yl)propanoic acid
[170157-64-9] [RN]
170157-64-9 [RN]
2-Quinolinepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- (9CI)
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.6±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.62
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 256.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.53E-007 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):  90.48
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4664.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.2734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0796
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4103
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 16.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1173 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2725
      Log Koc:  3.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.521E+012  hours   (1.051E+011 days)
    Half-Life from Model Lake : 2.751E+013  hours   (1.146E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.36e-008       5.45         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement