ChemSpider 2D Image | 2-Amino-5-[(E)-{amino[(3-carboxy-1-methoxy-1-oxo-2-propanyl)amino]methylene}amino]pentanoic acid | C11H20N4O6

2-Amino-5-[(E)-{amino[(3-carboxy-1-methoxy-1-oxo-2-propanyl)amino]methylene}amino]pentanoic acid

  • Molecular FormulaC11H20N4O6
  • Average mass304.300 Da
  • Monoisotopic mass304.138275 Da
  • ChemSpider ID8119905

More details:

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

2-Amino-5-[(E)-{amino[(3-carboxy-1-methoxy-1-oxo-2-propanyl)amino]methylen}amino]pentansäure [German] [ACD/IUPAC Name]
2-Amino-5-[(E)-{amino[(3-carboxy-1-methoxy-1-oxo-2-propanyl)amino]methylene}amino]pentanoic acid [ACD/IUPAC Name]
Acide 2-amino-5-[(E)-{amino[(3-carboxy-1-méthoxy-1-oxo-2-propanyl)amino]méthylène}amino]pentanoïque [French] [ACD/IUPAC Name]
Aspartic acid, N-[(E)-amino[(4-amino-4-carboxybutyl)imino]methyl]-, 1-methyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 571.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 299.5±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 68.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 204.8±7.0 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) =  -4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1e+006
       log Kow used: -4.83 (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:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.83  (KowWin est)
  Log Kaw used:  -22.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4206  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4521  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6429
   Biowin6 (MITI Non-Linear Model):   0.4279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2515
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  4.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.6173 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.2
      Log Koc:  2.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.404E+020  hours   (2.252E+019 days)
    Half-Life from Model Lake : 5.895E+021  hours   (2.456E+020 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       1.19e-014       1.91         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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