ChemSpider 2D Image | [(4-Amino-4-oxobutyl)amino](imino)methanaminiumato | C5H13N4O

[(4-Amino-4-oxobutyl)amino](imino)methanaminiumato

  • Molecular FormulaC5H13N4O
  • Average mass145.182 Da
  • Monoisotopic mass145.108383 Da
  • ChemSpider ID21232780
  • Charge - Charge


More details:






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

[(4-Amino-4-oxobutyl)amino](imino)methanaminium [German] [ACD/IUPAC Name]
[(4-Amino-4-oxobutyl)amino](imino)méthanaminium [French] [ACD/IUPAC Name]
[(4-Amino-4-oxobutyl)amino](imino)methanaminiumato [ACD/IUPAC Name]
Butanamide, 4-[(aminoiminomethyl)amino]-, conjugate monoacid [ACD/Index Name]
4-guanidiniumylbutanamide
4-guanidiniumylbutanamide cation
4-guanidiniumylbutanamide(1+)
4-Guanidinobutanamide
  • Miscellaneous
    • Chemical Class:

      A guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. ChEBI CHEBI:58365

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

Density:
Boiling Point: 366.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.6±28.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.42
ACD/LogD (pH 5.5): -3.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  2.841e+005
       log Kow used: -2.18 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -15.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8891
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5581
   Biowin6 (MITI Non-Linear Model):   0.6313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3462
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 13.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  2.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0260 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.32
      Log Koc:  1.899 

 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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+013  hours   (2.138E+012 days)
    Half-Life from Model Lake : 5.598E+014  hours   (2.333E+013 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       3.25e-010       2.52         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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