ChemSpider 2D Image | 3-Acetyl-2-amino-2-{2-[(2,4-diaminobutanoyl)amino]propanoyl}-4-oxopentanoic acid | C14H24N4O6

3-Acetyl-2-amino-2-{2-[(2,4-diaminobutanoyl)amino]propanoyl}-4-oxopentanoic acid

  • Molecular FormulaC14H24N4O6
  • Average mass344.364 Da
  • Monoisotopic mass344.169586 Da
  • ChemSpider ID2283763

More details:

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

3-Acetyl-2-amino-2-{2-[(2,4-diaminobutanoyl)amino]propanoyl}-4-oxopentanoic acid [ACD/IUPAC Name]
3-Acetyl-2-amino-2-{2-[(2,4-diaminobutanoyl)amino]propanoyl}-4-oxopentansäure [German] [ACD/IUPAC Name]
Acide 3-acétyl-2-amino-2-{2-[(2,4-diaminobutanoyl)amino]propanoyl}-4-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-acetyl-2-amino-2-[2-[(2,4-diamino-1-oxobutyl)amino]-1-oxopropyl]-4-oxo- [ACD/Index Name]
34047-75-1 [RN]
Diacetyl-α,γ-diaminobutyryl-ala-ala

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 263.8±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) =  -6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  4.466e+005
       log Kow used: -6.09 (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
       Diketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.276E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.09  (KowWin est)
  Log Kaw used:  -28.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1645
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2073
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 22.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  3.27E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7840 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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]:
    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: -6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+026  hours   (3.038E+025 days)
    Half-Life from Model Lake : 7.955E+027  hours   (3.314E+026 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       4.32e-019       2.3          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement