ChemSpider 2D Image | 1-Amino-2-{[2-(dimethylamino)ethyl]amino}-2-oxoethyl leucinate | C12H26N4O3

1-Amino-2-{[2-(dimethylamino)ethyl]amino}-2-oxoethyl leucinate

  • Molecular FormulaC12H26N4O3
  • Average mass274.360 Da
  • Monoisotopic mass274.200500 Da
  • ChemSpider ID371244

More details:






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

1-Amino-2-{[2-(dimethylamino)ethyl]amino}-2-oxoethyl leucinate [ACD/IUPAC Name]
1-Amino-2-{[2-(dimethylamino)ethyl]amino}-2-oxoethylleucinat [German] [ACD/IUPAC Name]
Leucinate de 1-amino-2-{[2-(diméthylamino)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Leucine, 1-amino-2-[[2-(dimethylamino)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

NSC114229 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -4.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 111 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 251.8±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-008  (Modified Grain method)
    Subcooled liquid VP: 3.42E-006 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):  9074
       log Kow used: -1.21 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.963E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -14.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1037
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3459
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0181
 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):  0.000456 Pa (3.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00658 
       Octanol/air (Koa) model:  5.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0874 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.7
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E-005  L/mol-sec
  Kb Half-Life at pH 8:     899.274  years  
  Kb Half-Life at pH 7:    8992.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+013  hours   (5.683E+011 days)
    Half-Life from Model Lake : 1.488E+014  hours   (6.2E+012 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       1.3e-009        1.56         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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