ChemSpider 2D Image | Azoxybacilin | C5H11N3O3

Azoxybacilin

  • Molecular FormulaC5H11N3O3
  • Average mass161.159 Da
  • Monoisotopic mass161.080048 Da
  • ChemSpider ID65787

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-[(Z)-methyl-NNO-azoxy]butanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-4-[(Z)-methyl-NNO-azoxy]butansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-4-[(Z)-méthyl-NNO-azoxy]butanoïque [French] [ACD/IUPAC Name]
Azoxybacilin
Butanoic acid, 2-amino-4-[(Z)-2-methyl-1-oxidodiazenyl]-, (2S)- [ACD/Index Name]
(S-(Z))-2-Amino-4-(methyl-NNO-azoxy)butanoic acid
[(3S)-3-amino-4-hydroxy-4-oxobutyl]-(Z)-methylimino-oxidoazanium
157998-96-4 [RN]
Butanoic acid, 2-amino-4-(methyl-NNO-azoxy)-, (S-(Z))-
Butanoic acid, 2-amino-4-(methyl-NNO-azoxy)-, [S-(Z)]-
More...

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

AIDS027814 [DBID]
AIDS-027814 [DBID]
AIDS029917 [DBID]
AIDS-029917 [DBID]
  • Miscellaneous

    • Chemical Class:

      A non-proteinogenic <locant>alpha</locant>-amino acid that is (2<stereo>S</stereo>)-2-aminobutanoic acid substituted by a (<stereo>Z</stereo>)-methyl-<element>N</element><element>N</element><element>O </element>-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of <ital>Bacillus cereus</ital> and exhibits antifungal activity. ChEBI CHEBI:65461
      A non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO; -azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cer eus and exhibits antifungal activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65461
      A non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereu s and exhibits antifungal activity. ChEBI CHEBI:65461

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 167.0±30.7 °C
Index of Refraction: 1.547
Molar Refractivity: 36.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 104 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 116.2±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) =  -6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-012 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: -6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82040 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 :   6.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.65  (KowWin est)
  Log Kaw used:  -19.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2298  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.4324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5690
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 12.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3968 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 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: -6.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+018  hours   (4.757E+016 days)
    Half-Life from Model Lake : 1.246E+019  hours   (5.19E+017 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       1.35e-008       5.09         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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