ChemSpider 2D Image | L-(+)-(S)-Canavanine | C5H12N4O3

L-(+)-(S)-Canavanine

  • Molecular FormulaC5H12N4O3
  • Average mass176.174 Da
  • Monoisotopic mass176.090942 Da
  • ChemSpider ID388342
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

L-(+)-(S)-Canavanine
3HZV514J4B
543-38-4 [RN]
Canavanine [Wiki]
L(+)-Canavanine
l-canavanine
L-Homoserine, O-((aminoiminomethyl)amino)-
L-Homoserine, O-[(aminoiminomethyl)amino]- [ACD/Index Name]
L-homoserine, O-[(diaminomethylene)amino]-
O-((Aminoiminomethyl)amino)-L-homoserine
More...

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

AIDS011903 [DBID]
AIDS-011903 [DBID]
bmse000073 [DBID]
C00308 [DBID]
DivK1c_000360 [DBID]
DXA [DBID]
KBio1_000360 [DBID]
KBio2_001617 [DBID]
KBio2_004185 [DBID]
KBio2_006753 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      <stereo>L</stereo>-Canavanine in zwitterionic form. ChEBI CHEBI:405237, CHEBI:609827
      A non-proteinogenic<stereo>L</stereo>-<locant>alpha</locant>-amino acid that is <stereo>L</stereo>-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally rela ted to <stereo>L</stereo>-arginine, it is non-proteinogenic. ChEBI CHEBI:405237, CHEBI:609827
      amino acid Microsource [01500833]
    • Drug Status:

      experimental Microsource [01500833]
    • Compound Source:

      Canavalia ensiformis Microsource [01500833]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 365.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.2±6.0 kJ/mol
Flash Point: 175.0±30.7 °C
Index of Refraction: 1.603
Molar Refractivity: 37.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 73.1±7.0 dyne/cm
Molar Volume: 109.1±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) =  -5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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: -5.03 (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 :   4.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.560E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.03  (KowWin est)
  Log Kaw used:  -16.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.9055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1989  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.2787
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7836 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.77
      Log Koc:  1.444 

 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: -5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+015  hours   (8.035E+013 days)
    Half-Life from Model Lake : 2.104E+016  hours   (8.765E+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       1.59e-011       3.14         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





Feedback Form