ChemSpider 2D Image | H-Glu-4MβNA | C16H18N2O4

H-Glu-4MβNA

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID5378723

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Ammonio-5-[(4-methoxy-2-naphthyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
(4S)-4-Ammonio-5-[(4-methoxy-2-naphthyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
(4S)-4-Ammonio-5-[(4-méthoxy-2-naphtyl)amino]-5-oxopentanoate [French] [ACD/IUPAC Name]
2-Butanaminium, 4-carboxy-1-[(4-methoxy-2-naphthalenyl)amino]-1-oxo-, inner salt, (2S)- [ACD/Index Name]
74938-90-2 [RN]
H-Glu-4MβNA
(4S)-4-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
(4S)-4-Azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoate
(S)-4-Amino-5-((4-methoxynaphthalen-2-yl)amino)-5-oxopentanoic acid
[74938-90-2] [RN]
More...

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

ZINC02516125 [DBID]

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

    Density:
    Boiling Point: 609.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.4±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-013  (Modified Grain method)
    Subcooled liquid VP: 6.56E-010 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):  689.3
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -16.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1722
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8078  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4469
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0443
 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):  8.75E-008 Pa (6.56E-010 mm Hg)
  Log Koa (Koawin est  ): 17.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.3 
       Octanol/air (Koa) model:  1.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1007 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.6
      Log Koc:  2.881 

 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: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+015  hours   (4.423E+013 days)
    Half-Life from Model Lake : 1.158E+016  hours   (4.825E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.9e-008        1.55         1000       
   Water     29.8            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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