ChemSpider 2D Image | L-2-Amino-4-guanidinobutyric acid | C5H12N4O2

L-2-Amino-4-guanidinobutyric acid

  • Molecular FormulaC5H12N4O2
  • Average mass160.174 Da
  • Monoisotopic mass160.096024 Da
  • ChemSpider ID385346

More details:

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

2-Amino-4-[(diaminomethylen)amino]butansäure [German] [ACD/IUPAC Name]
2-Amino-4-[(diaminomethylene)amino]butanoic acid [ACD/IUPAC Name]
Acide 2-amino-4-[(diaminométhylène)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-[(diaminomethylene)amino]- [ACD/Index Name]
Butyric acid, 2-amino-4-guanidino-, L-
L-2-Amino-4-guanidinobutyric acid
L-α-Amino-γ-guanidinobutyric acid
14191-90-3 [RN]
1483-00-7 [RN]
2978-24-7 [RN]
More...

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

NSC374666 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 396.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±6.0 kJ/mol
    Flash Point: 193.7±30.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 36.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 7
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.36
    ACD/LogD (pH 5.5): -5.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 128 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 73.2±7.0 dyne/cm
    Molar Volume: 102.6±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) =  -4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-009  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  1e+006
       log Kow used: -4.41 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.41  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8978
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2342  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4982
   Biowin6 (MITI Non-Linear Model):   0.3801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7256 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.06
      Log Koc:  1.178 

 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: -4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+014  hours   (2.237E+013 days)
    Half-Life from Model Lake : 5.858E+015  hours   (2.441E+014 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       4.36e-011       3.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement