ChemSpider 2D Image | N~2~-(Ethoxycarbonyl)-L-asparagine | C7H12N2O5

N2-(Ethoxycarbonyl)-L-asparagine

  • Molecular FormulaC7H12N2O5
  • Average mass204.181 Da
  • Monoisotopic mass204.074615 Da
  • ChemSpider ID5384386
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Asparagine, N2-(ethoxycarbonyl)- [ACD/Index Name]
N2-(Ethoxycarbonyl)-L-asparagin [German] [ACD/IUPAC Name]
N2-(Ethoxycarbonyl)-L-asparagine [ACD/IUPAC Name]
N2-(Éthoxycarbonyl)-L-asparagine [French] [ACD/IUPAC Name]
(2S)-3-CARBAMOYL-2-[(ETHOXYCARBONYL)AMINO]PROPANOIC ACID
(S)-4-Amino-2-((ethoxycarbonyl)amino)-4-oxobutanoic acid
16639-91-1 [RN]
http://en.atomaxchem.com/16639-91-1.html
L-Asparagine, N2-(ethoxycarbonyl)-
L-Asparagine,N2-(ethoxycarbonyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 500.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 256.2±28.7 °C
Index of Refraction: 1.502
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 152.2±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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  8.158e+004
       log Kow used: -1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0127
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0116  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3378  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.4624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2908 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+011  hours   (6.373E+009 days)
    Half-Life from Model Lake : 1.668E+012  hours   (6.952E+010 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       1.41e-007       4.82         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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